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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/viii_00-aa128b1a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/viii_00-aa128b1a/inputs/seq.fa: 1 curr_seq: _UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGGCUUGUUUCCGGGGGAUUCUGUAGGGUAGUUCUGGUA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -157.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019494 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -244.697729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.697729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.697729 (E_RNA) where: Base-Base interactions energy: -124.874 where: short stacking energy: -90.630 Base-Backbone interact. energy: 1.030 local terms energy: -120.854302 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -217.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.428950 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.613 local terms energy: -115.289952 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -209.092223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.092223 (E_RNA) where: Base-Base interactions energy: -99.703 where: short stacking energy: -93.614 Base-Backbone interact. energy: -0.453 local terms energy: -108.936405 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -16.632 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -195.769829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.769829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.769829 (E_RNA) where: Base-Base interactions energy: -89.254 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.188 local terms energy: -106.327335 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -15.993 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -192.245826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.245826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.245826 (E_RNA) where: Base-Base interactions energy: -73.303 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.001 local terms energy: -118.941070 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -217.272033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.272033 (E_RNA) where: Base-Base interactions energy: -135.254 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.049 local terms energy: -81.969193 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -170.636959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.636959 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.006 local terms energy: -89.943822 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -16.683 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -158.110009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.110009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.110009 (E_RNA) where: Base-Base interactions energy: -7.351 where: short stacking energy: -7.351 Base-Backbone interact. energy: -0.000 local terms energy: -150.759071 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -16.934 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -158.257771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.257771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.257771 (E_RNA) where: Base-Base interactions energy: -7.345 where: short stacking energy: -7.345 Base-Backbone interact. energy: -0.000 local terms energy: -150.912917 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -17.088 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -158.028846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.028846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.028846 (E_RNA) where: Base-Base interactions energy: -6.504 where: short stacking energy: -6.504 Base-Backbone interact. energy: -0.000 local terms energy: -151.524840 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -267.585290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.585290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.585290 (E_RNA) where: Base-Base interactions energy: -143.231 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.058 local terms energy: -124.296706 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -21.333 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -251.182030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.182030 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -103.287 Base-Backbone interact. energy: -1.223 local terms energy: -130.590108 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -236.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.164688 (E_RNA) where: Base-Base interactions energy: -115.993 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.337 local terms energy: -119.833888 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -210.810267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.810267 (E_RNA) where: Base-Base interactions energy: -96.919 where: short stacking energy: -93.089 Base-Backbone interact. energy: -0.060 local terms energy: -113.831123 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -18.900 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -181.442847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.442847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.442847 (E_RNA) where: Base-Base interactions energy: -76.078 where: short stacking energy: -72.845 Base-Backbone interact. energy: -0.404 local terms energy: -104.960175 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -15.336 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -292.528241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.528241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.528241 (E_RNA) where: Base-Base interactions energy: -188.728 where: short stacking energy: -91.409 Base-Backbone interact. energy: -1.062 local terms energy: -102.738789 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -15.363 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -167.087308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.087308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.087308 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.784 local terms energy: -95.034062 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -155.641292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641292 (E_RNA) where: Base-Base interactions energy: -75.537 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.236 local terms energy: -79.868221 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -5.870 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.728359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.728359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.728359 (E_RNA) where: Base-Base interactions energy: -59.282 where: short stacking energy: -44.953 Base-Backbone interact. energy: 0.643 local terms energy: -83.089180 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -130.702598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.702598 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -31.063 Base-Backbone interact. energy: -0.648 local terms energy: -83.834837 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -282.544566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.544566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.544566 (E_RNA) where: Base-Base interactions energy: -149.424 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.182 local terms energy: -132.938970 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -242.495543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.495543 (E_RNA) where: Base-Base interactions energy: -113.263 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.052 local terms energy: -129.180874 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.036 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -234.253220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.253220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.253220 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -105.890 Base-Backbone interact. energy: 0.586 local terms energy: -116.245139 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -244.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.648633 (E_RNA) where: Base-Base interactions energy: -135.206 where: short stacking energy: -90.907 Base-Backbone interact. energy: -0.488 local terms energy: -108.954896 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -19.922 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -316.423954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.423954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423954 (E_RNA) where: Base-Base interactions energy: -195.077 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.919 local terms energy: -120.428236 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -24.143 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -164.542530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.542530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.542530 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.860 local terms energy: -94.955176 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -8.917 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -160.881552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.881552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.881552 (E_RNA) where: Base-Base interactions energy: -61.770 where: short stacking energy: -61.770 Base-Backbone interact. energy: -0.155 local terms energy: -98.956535 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -10.952 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -178.039829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.039829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.039829 (E_RNA) where: Base-Base interactions energy: -80.244 where: short stacking energy: -62.079 Base-Backbone interact. energy: 0.743 local terms energy: -98.538622 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -162.515096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.515096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515096 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.364 local terms energy: -94.196402 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.791778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.791778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.791778 (E_RNA) where: Base-Base interactions energy: -39.934 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.512 local terms energy: -79.345240 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -288.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.604876 (E_RNA) where: Base-Base interactions energy: -157.016 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.056 local terms energy: -131.533141 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -242.548349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.548349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.548349 (E_RNA) where: Base-Base interactions energy: -122.607 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.460 local terms energy: -119.481301 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -239.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.935181 (E_RNA) where: Base-Base interactions energy: -128.994 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.773 local terms energy: -110.168551 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -16.378 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -350.553558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.553558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553558 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.231 local terms energy: -125.487865 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -221.800419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.800419 (E_RNA) where: Base-Base interactions energy: -121.591 where: short stacking energy: -83.376 Base-Backbone interact. energy: 0.596 local terms energy: -100.805385 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -173.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.361995 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -64.357 Base-Backbone interact. energy: -1.077 local terms energy: -98.228490 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -16.238 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -164.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.032326 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.419 local terms energy: -97.990199 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.820 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -148.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.999993 (E_RNA) where: Base-Base interactions energy: -64.415 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.709 local terms energy: -83.876054 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -144.371712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.371712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.371712 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.061 local terms energy: -88.745773 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -140.130790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.130790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.130790 (E_RNA) where: Base-Base interactions energy: -61.747 where: short stacking energy: -47.619 Base-Backbone interact. energy: -1.019 local terms energy: -77.364679 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -308.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.288644 (E_RNA) where: Base-Base interactions energy: -175.928 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.091 local terms energy: -132.269110 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -30.659 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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -268.122236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.122236 (E_RNA) where: Base-Base interactions energy: -148.716 where: short stacking energy: -74.710 Base-Backbone interact. energy: 0.496 local terms energy: -119.902249 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -390.823068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823068 (E_RNA) where: Base-Base interactions energy: -256.602 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.600 local terms energy: -133.621301 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -224.486507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.486507 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.892 local terms energy: -103.971314 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -6.641 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: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -265.198945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.198945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.198945 (E_RNA) where: Base-Base interactions energy: -158.523 where: short stacking energy: -83.283 Base-Backbone interact. energy: 4.664 local terms energy: -111.339750 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -15.287 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -186.014231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.014231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.014231 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -66.446 Base-Backbone interact. energy: -0.276 local terms energy: -112.626150 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -9.153 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -173.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.238639 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -53.998 Base-Backbone interact. energy: 1.002 local terms energy: -91.205350 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -157.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.444879 (E_RNA) where: Base-Base interactions energy: -68.424 where: short stacking energy: -62.651 Base-Backbone interact. energy: -1.009 local terms energy: -88.011434 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -9.169 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532815 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -45.021 Base-Backbone interact. energy: -0.866 local terms energy: -71.584388 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: 2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -124.333870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.333870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.333870 (E_RNA) where: Base-Base interactions energy: -55.013 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.338 local terms energy: -68.982726 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -8.128 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -373.048459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.048459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.048459 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -120.847 Base-Backbone interact. energy: -1.211 local terms energy: -139.193694 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -32.339 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -406.596583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.596583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.596583 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -135.503 Base-Backbone interact. energy: -1.205 local terms energy: -131.135635 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -285.003900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.003900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.003900 (E_RNA) where: Base-Base interactions energy: -156.313 where: short stacking energy: -94.388 Base-Backbone interact. energy: -0.527 local terms energy: -128.163523 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -321.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.623418 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.529 local terms energy: -122.704155 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -25.465 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -225.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777038 (E_RNA) where: Base-Base interactions energy: -122.144 where: short stacking energy: -75.120 Base-Backbone interact. energy: 0.573 local terms energy: -104.206187 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -14.281 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -190.858960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.858960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.858960 (E_RNA) where: Base-Base interactions energy: -88.026 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.455 local terms energy: -102.377481 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -160.318383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.318383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318383 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -58.947 Base-Backbone interact. energy: -1.263 local terms energy: -86.209998 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -162.626599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.626599 (E_RNA) where: Base-Base interactions energy: -72.891 where: short stacking energy: -58.974 Base-Backbone interact. energy: -1.537 local terms energy: -88.198544 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -145.990754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.990754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.990754 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.327 local terms energy: -77.341407 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -5.153 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -145.884723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.884723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.884723 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -43.568 Base-Backbone interact. energy: -0.552 local terms energy: -88.084782 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -7.833 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: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -419.580285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580285 (E_RNA) where: Base-Base interactions energy: -280.905 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.652 local terms energy: -138.023002 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -40.938 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -380.952394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.952394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952394 (E_RNA) where: Base-Base interactions energy: -246.876 where: short stacking energy: -120.327 Base-Backbone interact. energy: 0.167 local terms energy: -134.244043 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -34.131 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -329.091629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.091629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.091629 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.183 local terms energy: -124.483744 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -23.828 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -280.068865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.068865 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -104.862 Base-Backbone interact. energy: -0.296 local terms energy: -116.736593 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.730 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.677738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.677738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.677738 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -85.279 Base-Backbone interact. energy: 0.450 local terms energy: -89.156757 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -165.468760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.468760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.468760 (E_RNA) where: Base-Base interactions energy: -75.734 where: short stacking energy: -49.614 Base-Backbone interact. energy: -0.811 local terms energy: -88.924396 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -170.658680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.658680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.658680 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -48.025 Base-Backbone interact. energy: -1.607 local terms energy: -83.726327 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -161.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.789405 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -54.005 Base-Backbone interact. energy: 1.145 local terms energy: -94.439670 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -12.074 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -136.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.671866 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.485 local terms energy: -77.087952 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -143.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.093280 (E_RNA) where: Base-Base interactions energy: -55.681 where: short stacking energy: -52.623 Base-Backbone interact. energy: 1.670 local terms energy: -89.082133 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -5.694 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -407.743493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.743493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.743493 (E_RNA) where: Base-Base interactions energy: -268.437 where: short stacking energy: -131.375 Base-Backbone interact. energy: 0.431 local terms energy: -139.737189 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.985 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -392.939329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939329 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -129.556 Base-Backbone interact. energy: -1.196 local terms energy: -128.816117 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -322.028644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.028644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.028644 (E_RNA) where: Base-Base interactions energy: -199.619 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.865 local terms energy: -121.543747 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -29.910 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -261.658082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.658082 (E_RNA) where: Base-Base interactions energy: -141.770 where: short stacking energy: -90.297 Base-Backbone interact. energy: 0.326 local terms energy: -120.214370 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.680 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -207.834134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.834134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.834134 (E_RNA) where: Base-Base interactions energy: -105.704 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.160 local terms energy: -101.970829 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -16.265 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -211.979648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.979648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.979648 (E_RNA) where: Base-Base interactions energy: -117.176 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.370 local terms energy: -94.434175 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -13.627 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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -164.892901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.892901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.892901 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.116 local terms energy: -99.719015 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -150.821625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.821625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.821625 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -54.779 Base-Backbone interact. energy: -0.550 local terms energy: -95.455268 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -136.766087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.766087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.766087 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -42.620 Base-Backbone interact. energy: -0.394 local terms energy: -92.730422 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.590 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -137.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.004316 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -37.163 Base-Backbone interact. energy: -0.400 local terms energy: -78.116239 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 6.126 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -413.569038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.569038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.569038 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.075 local terms energy: -143.745499 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -34.426 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -405.538710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.538710 (E_RNA) where: Base-Base interactions energy: -269.362 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.624 local terms energy: -135.553318 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -305.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161124 (E_RNA) where: Base-Base interactions energy: -186.476 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.230 local terms energy: -118.455139 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.905126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905126 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.129 local terms energy: -122.494828 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -294.092514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092514 (E_RNA) where: Base-Base interactions energy: -181.668 where: short stacking energy: -83.119 Base-Backbone interact. energy: 0.196 local terms energy: -112.620699 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -226.302567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.302567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.302567 (E_RNA) where: Base-Base interactions energy: -135.316 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.203 local terms energy: -90.783894 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -20.777 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -193.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320497 (E_RNA) where: Base-Base interactions energy: -101.457 where: short stacking energy: -60.874 Base-Backbone interact. energy: 0.471 local terms energy: -92.334393 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -9.692 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: 10 Temperature: 1.250000 Total energy: -161.975792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.975792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.975792 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.324 local terms energy: -93.666724 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -2.725 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -135.517253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.517253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517253 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.889 local terms energy: -75.265124 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -0.176 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -163.917965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.917965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.917965 (E_RNA) where: Base-Base interactions energy: -75.815 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.493 local terms energy: -87.609173 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -411.367424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.367424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.367424 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.689 local terms energy: -139.106782 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -31.938 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -410.504470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.504470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504470 (E_RNA) where: Base-Base interactions energy: -266.837 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.251 local terms energy: -143.417033 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -39.399 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -329.508250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.508250 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.373 local terms energy: -116.159203 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -297.909310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.909310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.909310 (E_RNA) where: Base-Base interactions energy: -178.779 where: short stacking energy: -89.138 Base-Backbone interact. energy: 1.469 local terms energy: -120.599755 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -253.070834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.070834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.070834 (E_RNA) where: Base-Base interactions energy: -149.987 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.345 local terms energy: -102.738645 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -252.432552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.432552 (E_RNA) where: Base-Base interactions energy: -136.467 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.166 local terms energy: -115.799675 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -22.249 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -233.384323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.384323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.384323 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -76.532 Base-Backbone interact. energy: 0.127 local terms energy: -116.826982 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -13.930 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -150.809448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.809448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.809448 (E_RNA) where: Base-Base interactions energy: -70.711 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.392 local terms energy: -79.706295 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: 1.643 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: 11 Temperature: 1.300000 Total energy: -136.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.508550 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.256 local terms energy: -83.721205 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -163.276856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.276856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.276856 (E_RNA) where: Base-Base interactions energy: -83.408 where: short stacking energy: -50.344 Base-Backbone interact. energy: 0.274 local terms energy: -80.142992 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -414.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.715712 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -139.266 Base-Backbone interact. energy: 1.086 local terms energy: -139.278408 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.824 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -392.416897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416897 (E_RNA) where: Base-Base interactions energy: -271.709 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.552 local terms energy: -120.155981 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -26.879 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -310.309837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.309837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.309837 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.245 local terms energy: -127.126531 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -308.323897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.323897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323897 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.337 local terms energy: -124.067298 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -238.443384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.443384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.443384 (E_RNA) where: Base-Base interactions energy: -127.008 where: short stacking energy: -81.287 Base-Backbone interact. energy: -1.070 local terms energy: -110.365497 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -208.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.011471 (E_RNA) where: Base-Base interactions energy: -104.913 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.420 local terms energy: -102.678225 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -152.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.798731 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.877 local terms energy: -83.639608 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -187.387358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.387358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.387358 (E_RNA) where: Base-Base interactions energy: -97.728 where: short stacking energy: -52.605 Base-Backbone interact. energy: 0.184 local terms energy: -89.843924 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -8.987 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -176.242784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.242784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.242784 (E_RNA) where: Base-Base interactions energy: -77.367 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.305 local terms energy: -98.570640 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -4.252 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -126.477199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.477199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.477199 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.168 local terms energy: -84.096418 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -408.247471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.247471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.247471 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -122.065 Base-Backbone interact. energy: -1.285 local terms energy: -141.755492 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -35.595 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: 13 Temperature: 0.950000 Total energy: -414.851627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.851627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851627 (E_RNA) where: Base-Base interactions energy: -282.147 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.468 local terms energy: -132.236472 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -341.350758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.350758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.350758 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.872 local terms energy: -122.626681 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -32.452 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: 13 Temperature: 1.050000 Total energy: -315.252766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252766 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -105.465 Base-Backbone interact. energy: -0.492 local terms energy: -119.082440 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -263.345239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.345239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.345239 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.876 local terms energy: -108.012183 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -18.942 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -234.136974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.136974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.136974 (E_RNA) where: Base-Base interactions energy: -120.626 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.723 local terms energy: -112.788822 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -10.282 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -156.598561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.598561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.598561 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.058 local terms energy: -94.177662 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -9.642 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -235.753744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.753744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.753744 (E_RNA) where: Base-Base interactions energy: -131.382 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.741 local terms energy: -103.630807 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -136.516455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.516455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.516455 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.403 local terms energy: -89.251357 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: 1.904 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: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.527390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.527390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.527390 (E_RNA) where: Base-Base interactions energy: -60.612 where: short stacking energy: -49.252 Base-Backbone interact. energy: 0.043 local terms energy: -66.958992 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: 10.600 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -420.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.942741 (E_RNA) where: Base-Base interactions energy: -284.727 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.525 local terms energy: -135.690203 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -38.519 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -398.023015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023015 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.767 local terms energy: -135.195116 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.983 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -325.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.803183 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -111.083 Base-Backbone interact. energy: -3.884 local terms energy: -126.294832 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -362.567701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.567701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.567701 (E_RNA) where: Base-Base interactions energy: -226.169 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.668 local terms energy: -135.731654 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.095 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -278.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.245938 (E_RNA) where: Base-Base interactions energy: -169.890 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.244 local terms energy: -108.112067 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -239.216431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.216431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.216431 (E_RNA) where: Base-Base interactions energy: -149.493 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.875 local terms energy: -88.848242 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -5.152 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -268.064769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.064769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.064769 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.363 local terms energy: -99.527007 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -14.923 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -139.120723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.120723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.120723 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.231 local terms energy: -96.223055 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -126.420501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.420501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.420501 (E_RNA) where: Base-Base interactions energy: -49.409 where: short stacking energy: -33.315 Base-Backbone interact. energy: -0.458 local terms energy: -76.553678 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.280 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -135.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.366358 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.331 local terms energy: -93.278943 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -3.087 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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -412.020233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.020233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.020233 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -124.207 Base-Backbone interact. energy: 1.246 local terms energy: -146.673225 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -396.520377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520377 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.050 local terms energy: -132.128935 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -333.951016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.951016 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.623 local terms energy: -127.638148 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.662 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -360.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744123 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.722 local terms energy: -136.805574 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.760 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -293.453622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.453622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.453622 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.953 local terms energy: -103.291327 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -277.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321000 (E_RNA) where: Base-Base interactions energy: -168.802 where: short stacking energy: -93.842 Base-Backbone interact. energy: -0.936 local terms energy: -107.582734 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -23.788 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -233.799159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.799159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.799159 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.744 local terms energy: -101.139156 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -152.107391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.107391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.107391 (E_RNA) where: Base-Base interactions energy: -57.121 where: short stacking energy: -55.642 Base-Backbone interact. energy: 0.244 local terms energy: -95.230206 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -132.844102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.844102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844102 (E_RNA) where: Base-Base interactions energy: -43.795 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.374 local terms energy: -88.675274 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -125.603381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603381 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -41.331 Base-Backbone interact. energy: 1.948 local terms energy: -82.118309 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -413.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.430962 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -121.938 Base-Backbone interact. energy: 0.499 local terms energy: -138.037336 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -406.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.108827 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -128.760 Base-Backbone interact. energy: -1.200 local terms energy: -138.306526 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -34.192 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -375.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346917 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.016 local terms energy: -125.139893 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -318.283800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.283800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.283800 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.938 local terms energy: -106.731514 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -22.325 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -283.599646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.599646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.599646 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -83.469 Base-Backbone interact. energy: -3.218 local terms energy: -104.744812 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -263.995092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.995092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.995092 (E_RNA) where: Base-Base interactions energy: -166.797 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.949 local terms energy: -96.248593 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -243.619726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.619726 (E_RNA) where: Base-Base interactions energy: -139.764 where: short stacking energy: -71.880 Base-Backbone interact. energy: 1.572 local terms energy: -105.427615 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -147.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.599888 (E_RNA) where: Base-Base interactions energy: -58.096 where: short stacking energy: -45.564 Base-Backbone interact. energy: 1.224 local terms energy: -90.727556 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -8.613 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -157.307176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.307176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.307176 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -44.394 Base-Backbone interact. energy: 0.073 local terms energy: -90.053744 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -134.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.101204 (E_RNA) where: Base-Base interactions energy: -52.219 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.111 local terms energy: -81.770924 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -3.656 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -411.585789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.585789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585789 (E_RNA) where: Base-Base interactions energy: -276.129 where: short stacking energy: -127.344 Base-Backbone interact. energy: -1.315 local terms energy: -134.142051 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.530 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -383.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969303 (E_RNA) where: Base-Base interactions energy: -253.959 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.412 local terms energy: -129.598476 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.112 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -405.592783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592783 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.646 local terms energy: -142.400355 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -299.060985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060985 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -90.602 Base-Backbone interact. energy: 0.012 local terms energy: -113.488365 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -286.188952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.188952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.188952 (E_RNA) where: Base-Base interactions energy: -182.557 where: short stacking energy: -88.750 Base-Backbone interact. energy: -1.147 local terms energy: -102.484935 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -19.472 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -283.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.420382 (E_RNA) where: Base-Base interactions energy: -176.198 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.500 local terms energy: -106.722861 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.357 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: 17 Temperature: 1.200000 Total energy: -270.734229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.734229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734229 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.565 local terms energy: -99.022449 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -16.915 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: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -138.721137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.721137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721137 (E_RNA) where: Base-Base interactions energy: -58.758 where: short stacking energy: -55.299 Base-Backbone interact. energy: -1.348 local terms energy: -78.614965 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.586 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -146.263230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.263230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.263230 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.396 local terms energy: -79.646200 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -133.622313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.622313 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.375 local terms energy: -76.777997 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: 8.737 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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -414.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.187200 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.028 local terms energy: -139.650808 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.862 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -381.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.633282 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.415 local terms energy: -138.906261 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.062 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -396.076692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.076692 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.733 local terms energy: -129.204717 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.182 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -303.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.690821 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -92.323 Base-Backbone interact. energy: -2.117 local terms energy: -114.782685 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -304.975587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.975587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.975587 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.572 local terms energy: -115.268727 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -317.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.393145 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -105.076 Base-Backbone interact. energy: -0.773 local terms energy: -104.553775 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -313.856820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856820 (E_RNA) where: Base-Base interactions energy: -192.192 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.839 local terms energy: -120.826080 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -161.935943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.935943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.935943 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.778 local terms energy: -90.578551 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -150.470532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.470532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.470532 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -58.381 Base-Backbone interact. energy: -1.007 local terms energy: -90.491244 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -8.346 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -132.972552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972552 (E_RNA) where: Base-Base interactions energy: -53.911 where: short stacking energy: -44.323 Base-Backbone interact. energy: -1.596 local terms energy: -77.465655 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -412.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.454969 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.004 local terms energy: -145.126546 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.107 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -416.971290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.971290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.971290 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -139.125 Base-Backbone interact. energy: 0.409 local terms energy: -133.791961 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.873 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -392.687771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687771 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.050 local terms energy: -132.387819 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -322.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181680 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -103.001 Base-Backbone interact. energy: -1.024 local terms energy: -124.507494 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -299.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.414392 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -96.427 Base-Backbone interact. energy: -2.616 local terms energy: -115.730947 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -19.337 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -301.908670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.908670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.908670 (E_RNA) where: Base-Base interactions energy: -180.844 where: short stacking energy: -91.238 Base-Backbone interact. energy: -0.945 local terms energy: -120.119438 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -24.640 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -344.062727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.062727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.062727 (E_RNA) where: Base-Base interactions energy: -226.992 where: short stacking energy: -109.344 Base-Backbone interact. energy: 0.956 local terms energy: -118.027133 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -151.672161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.672161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.672161 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.230 local terms energy: -91.852391 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -149.215133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.215133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215133 (E_RNA) where: Base-Base interactions energy: -69.261 where: short stacking energy: -45.762 Base-Backbone interact. energy: -1.039 local terms energy: -78.914998 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 6.997 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -138.426300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.426300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426300 (E_RNA) where: Base-Base interactions energy: -60.519 where: short stacking energy: -48.428 Base-Backbone interact. energy: -0.947 local terms energy: -76.960565 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -419.423736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.423736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.423736 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.408 local terms energy: -132.891715 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -411.388268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.388268 (E_RNA) where: Base-Base interactions energy: -273.245 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.237 local terms energy: -137.906380 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -395.288307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.288307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.288307 (E_RNA) where: Base-Base interactions energy: -259.281 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.734 local terms energy: -135.273911 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -330.759767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.759767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.759767 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.376 local terms energy: -113.626585 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -304.214342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.214342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.214342 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -106.088 Base-Backbone interact. energy: -1.146 local terms energy: -108.213339 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -24.400 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -260.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.008545 (E_RNA) where: Base-Base interactions energy: -156.352 where: short stacking energy: -80.969 Base-Backbone interact. energy: -1.588 local terms energy: -102.068314 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -347.147871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.147871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.147871 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -103.334 Base-Backbone interact. energy: -2.115 local terms energy: -116.913530 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.841 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -152.205867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.205867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.205867 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -53.486 Base-Backbone interact. energy: -1.019 local terms energy: -84.406382 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -157.652542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.652542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.652542 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -44.425 Base-Backbone interact. energy: 0.570 local terms energy: -85.176554 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -132.033806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.033806 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.296 local terms energy: -86.612798 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -429.667746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.667746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.667746 (E_RNA) where: Base-Base interactions energy: -286.291 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.046 local terms energy: -143.331077 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -391.486105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486105 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.303 local terms energy: -146.981447 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -397.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.210020 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -120.715 Base-Backbone interact. energy: -1.081 local terms energy: -135.466403 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -324.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703142 (E_RNA) where: Base-Base interactions energy: -208.987 where: short stacking energy: -102.271 Base-Backbone interact. energy: -1.532 local terms energy: -114.184285 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -313.055560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.055560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.055560 (E_RNA) where: Base-Base interactions energy: -191.999 where: short stacking energy: -103.454 Base-Backbone interact. energy: -1.140 local terms energy: -119.916011 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -381.778421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778421 (E_RNA) where: Base-Base interactions energy: -250.174 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.705 local terms energy: -130.899703 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -252.394239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.394239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.394239 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.275 local terms energy: -95.357098 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -11.510 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -167.803752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.803752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.803752 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.386 local terms energy: -98.998456 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -171.317475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.317475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.317475 (E_RNA) where: Base-Base interactions energy: -90.218 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.464 local terms energy: -80.635368 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -2.454 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -124.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.989943 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.145 local terms energy: -83.994119 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -419.521334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.521334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.521334 (E_RNA) where: Base-Base interactions energy: -281.311 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.082 local terms energy: -138.127503 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.301 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -384.068982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068982 (E_RNA) where: Base-Base interactions energy: -239.716 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.358 local terms energy: -143.995373 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -34.651 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: 22 Temperature: 1.000000 Total energy: -337.228204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.228204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.228204 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -99.613 Base-Backbone interact. energy: -1.282 local terms energy: -128.213513 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.052 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -395.822115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.822115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822115 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.333 local terms energy: -138.060136 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.973 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -411.390273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.390273 (E_RNA) where: Base-Base interactions energy: -281.573 where: short stacking energy: -119.019 Base-Backbone interact. energy: -1.266 local terms energy: -128.551793 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -296.102297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.102297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.102297 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.504 local terms energy: -99.063902 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -21.117 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -225.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.909645 (E_RNA) where: Base-Base interactions energy: -130.863 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.189 local terms energy: -94.857928 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -169.030747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.030747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030747 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.329 local terms energy: -94.336704 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.142 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -127.278994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.278994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.278994 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -46.842 Base-Backbone interact. energy: 0.054 local terms energy: -80.790951 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -0.610 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -117.147153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.147153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.147153 (E_RNA) where: Base-Base interactions energy: -33.155 where: short stacking energy: -31.368 Base-Backbone interact. energy: -0.460 local terms energy: -83.532162 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -414.966567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.966567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.966567 (E_RNA) where: Base-Base interactions energy: -272.503 where: short stacking energy: -125.872 Base-Backbone interact. energy: -3.086 local terms energy: -139.377930 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -33.057 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -378.517739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517739 (E_RNA) where: Base-Base interactions energy: -244.931 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.271 local terms energy: -133.315640 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -332.608889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.608889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.608889 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -100.576 Base-Backbone interact. energy: -1.740 local terms energy: -122.131497 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -27.377 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -398.576271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.576271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576271 (E_RNA) where: Base-Base interactions energy: -273.721 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.584 local terms energy: -124.271463 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -32.043 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -383.607625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607625 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.087 local terms energy: -123.449872 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -302.209907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.209907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.209907 (E_RNA) where: Base-Base interactions energy: -187.948 where: short stacking energy: -88.575 Base-Backbone interact. energy: 0.428 local terms energy: -114.689985 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -203.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.924159 (E_RNA) where: Base-Base interactions energy: -118.673 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.251 local terms energy: -85.000279 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -174.373974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.373974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.373974 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.232 local terms energy: -100.084293 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.509989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.509989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.509989 (E_RNA) where: Base-Base interactions energy: -60.954 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.390 local terms energy: -75.165368 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 0.683 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -123.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347228 (E_RNA) where: Base-Base interactions energy: -54.592 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.290 local terms energy: -68.465053 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: 2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -426.458581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.458581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.458581 (E_RNA) where: Base-Base interactions energy: -282.007 where: short stacking energy: -133.795 Base-Backbone interact. energy: 0.406 local terms energy: -144.856809 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -34.761 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -386.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.650361 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.548 local terms energy: -142.451095 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -415.217180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.217180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.217180 (E_RNA) where: Base-Base interactions energy: -289.743 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.149 local terms energy: -124.325352 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -37.627 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: 24 Temperature: 1.050000 Total energy: -336.623192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.623192 (E_RNA) where: Base-Base interactions energy: -214.802 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.348 local terms energy: -121.473208 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.897 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -371.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.011294 (E_RNA) where: Base-Base interactions energy: -254.215 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.133 local terms energy: -116.663446 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -32.880 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -316.246196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.246196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.246196 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.237 local terms energy: -115.168747 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.032 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -198.663365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.663365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663365 (E_RNA) where: Base-Base interactions energy: -98.735 where: short stacking energy: -64.741 Base-Backbone interact. energy: 0.629 local terms energy: -100.556995 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -144.219561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.219561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.219561 (E_RNA) where: Base-Base interactions energy: -61.348 where: short stacking energy: -61.125 Base-Backbone interact. energy: -1.806 local terms energy: -81.065149 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -142.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.070777 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.009 local terms energy: -74.960014 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -124.977178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.977178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977178 (E_RNA) where: Base-Base interactions energy: -48.391 where: short stacking energy: -31.886 Base-Backbone interact. energy: 0.256 local terms energy: -76.841923 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 5.169 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -418.514559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.514559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.514559 (E_RNA) where: Base-Base interactions energy: -272.291 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.095 local terms energy: -146.128195 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -35.110 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -441.519074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.519074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.519074 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.882 local terms energy: -147.819401 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -37.849 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -384.156191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.156191 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.632 local terms energy: -137.509560 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -396.480633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.480633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.480633 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.127 local terms energy: -129.041506 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -314.501026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.501026 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -97.475 Base-Backbone interact. energy: -1.101 local terms energy: -128.946697 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.883 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -313.301338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.301338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.301338 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -87.151 Base-Backbone interact. energy: -1.050 local terms energy: -114.918382 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -22.685 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -184.492182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.492182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.492182 (E_RNA) where: Base-Base interactions energy: -104.232 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.446 local terms energy: -79.813950 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -133.127486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.127486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.127486 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.541 local terms energy: -79.781299 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 2.557 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -149.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.582430 (E_RNA) where: Base-Base interactions energy: -54.827 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.627 local terms energy: -94.128936 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -4.766 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -154.965804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.965804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.965804 (E_RNA) where: Base-Base interactions energy: -72.061 where: short stacking energy: -54.478 Base-Backbone interact. energy: -0.579 local terms energy: -82.325591 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -2.908 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -463.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372106 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -143.687 Base-Backbone interact. energy: -1.050 local terms energy: -145.804711 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -416.640222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.640222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.640222 (E_RNA) where: Base-Base interactions energy: -278.324 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.556 local terms energy: -137.760118 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -32.327 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -400.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.086082 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.431 local terms energy: -128.362236 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -39.465 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -361.664899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.664899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664899 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.235 local terms energy: -126.741122 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.784 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: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -294.462843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.462843 (E_RNA) where: Base-Base interactions energy: -184.064 where: short stacking energy: -91.086 Base-Backbone interact. energy: 2.616 local terms energy: -113.015055 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -21.565 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: 26 Temperature: 1.150000 Total energy: -261.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.204144 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -76.230 Base-Backbone interact. energy: -3.378 local terms energy: -108.190555 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -181.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.764597 (E_RNA) where: Base-Base interactions energy: -82.687 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.862 local terms energy: -98.215787 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -8.544 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -156.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.942592 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -46.603 Base-Backbone interact. energy: 0.261 local terms energy: -91.977013 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -5.504 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -151.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.632076 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -67.727 Base-Backbone interact. energy: 2.653 local terms energy: -86.365286 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -2.328 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -134.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.427054 (E_RNA) where: Base-Base interactions energy: -61.765 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.343 local terms energy: -72.318855 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: 0.297 tors. eta vs tors. theta energy: -7.613 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -463.261698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.261698 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -132.965 Base-Backbone interact. energy: -2.999 local terms energy: -155.114194 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.480 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -417.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.737593 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.405 local terms energy: -142.582519 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -34.288 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -391.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625547 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.775 local terms energy: -131.500562 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -376.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878401 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -122.344 Base-Backbone interact. energy: 0.182 local terms energy: -138.430482 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -284.721653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.721653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.721653 (E_RNA) where: Base-Base interactions energy: -169.675 where: short stacking energy: -85.399 Base-Backbone interact. energy: 1.048 local terms energy: -116.093874 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -263.097482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.097482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.097482 (E_RNA) where: Base-Base interactions energy: -163.378 where: short stacking energy: -86.156 Base-Backbone interact. energy: 5.945 local terms energy: -105.664509 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -161.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977144 (E_RNA) where: Base-Base interactions energy: -78.225 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.426 local terms energy: -83.326531 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -139.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.742913 (E_RNA) where: Base-Base interactions energy: -50.756 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.220 local terms energy: -88.767135 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -142.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.914028 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -41.755 Base-Backbone interact. energy: -0.225 local terms energy: -82.594990 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -8.256 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -138.485129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.485129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.485129 (E_RNA) where: Base-Base interactions energy: -61.390 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.437 local terms energy: -76.658269 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -456.874406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.874406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.874406 (E_RNA) where: Base-Base interactions energy: -301.284 where: short stacking energy: -138.798 Base-Backbone interact. energy: -1.495 local terms energy: -154.095272 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -45.537 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -403.105554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.105554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.105554 (E_RNA) where: Base-Base interactions energy: -272.069 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.409 local terms energy: -130.626753 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -33.877 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -385.872526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.872526 (E_RNA) where: Base-Base interactions energy: -255.354 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.085 local terms energy: -130.434126 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -353.929847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929847 (E_RNA) where: Base-Base interactions energy: -228.818 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.743 local terms energy: -124.368296 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -30.829 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -283.149023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.149023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.149023 (E_RNA) where: Base-Base interactions energy: -178.501 where: short stacking energy: -93.182 Base-Backbone interact. energy: -1.106 local terms energy: -103.541227 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -238.750253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.750253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.750253 (E_RNA) where: Base-Base interactions energy: -131.194 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.278 local terms energy: -107.278544 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -163.896455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.896455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.896455 (E_RNA) where: Base-Base interactions energy: -88.586 where: short stacking energy: -60.792 Base-Backbone interact. energy: 2.701 local terms energy: -78.011096 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -0.331 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -149.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.433987 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -51.306 Base-Backbone interact. energy: 0.366 local terms energy: -98.355884 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.540 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -229.779222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.779222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.779222 (E_RNA) where: Base-Base interactions energy: -133.066 where: short stacking energy: -78.161 Base-Backbone interact. energy: -1.680 local terms energy: -95.033325 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -17.143 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -158.178181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.178181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.178181 (E_RNA) where: Base-Base interactions energy: -84.187 where: short stacking energy: -49.939 Base-Backbone interact. energy: -0.510 local terms energy: -73.481034 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: 2.581 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -456.314620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.314620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314620 (E_RNA) where: Base-Base interactions energy: -313.000 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.181 local terms energy: -143.132922 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -391.524662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.524662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.524662 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.821 local terms energy: -121.279063 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -403.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.256066 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.881 local terms energy: -138.563988 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.352 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -339.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.332020 (E_RNA) where: Base-Base interactions energy: -223.331 where: short stacking energy: -105.596 Base-Backbone interact. energy: 0.812 local terms energy: -116.812926 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -282.784680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.784680 (E_RNA) where: Base-Base interactions energy: -181.882 where: short stacking energy: -86.530 Base-Backbone interact. energy: 0.205 local terms energy: -101.107834 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -241.707353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.707353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.707353 (E_RNA) where: Base-Base interactions energy: -134.404 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.753 local terms energy: -106.551167 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -19.738 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: 29 Temperature: 1.200000 Total energy: -196.458950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.458950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.458950 (E_RNA) where: Base-Base interactions energy: -106.081 where: short stacking energy: -80.409 Base-Backbone interact. energy: 1.244 local terms energy: -91.621414 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -9.234 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -205.865679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.865679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.865679 (E_RNA) where: Base-Base interactions energy: -100.692 where: short stacking energy: -60.175 Base-Backbone interact. energy: -1.327 local terms energy: -103.846476 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -149.616829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.616829 (E_RNA) where: Base-Base interactions energy: -66.672 where: short stacking energy: -58.961 Base-Backbone interact. energy: 0.193 local terms energy: -83.137481 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -8.944 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.755441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755441 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.426 local terms energy: -78.266374 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: 5.836 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: 30 Temperature: 0.900000 Total energy: -455.898731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.898731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.898731 (E_RNA) where: Base-Base interactions energy: -308.610 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.923 local terms energy: -146.366321 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -374.231984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.231984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.231984 (E_RNA) where: Base-Base interactions energy: -249.739 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.328 local terms energy: -124.164582 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -396.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025325 (E_RNA) where: Base-Base interactions energy: -263.033 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.171 local terms energy: -132.821184 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -350.712256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.712256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.712256 (E_RNA) where: Base-Base interactions energy: -220.078 where: short stacking energy: -106.575 Base-Backbone interact. energy: 0.203 local terms energy: -130.837172 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.434 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -306.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.238163 (E_RNA) where: Base-Base interactions energy: -185.525 where: short stacking energy: -99.915 Base-Backbone interact. energy: -2.941 local terms energy: -117.772432 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -232.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.942688 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.837 local terms energy: -110.268542 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.260 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -231.488795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.488795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.488795 (E_RNA) where: Base-Base interactions energy: -138.857 where: short stacking energy: -66.176 Base-Backbone interact. energy: 0.084 local terms energy: -92.715719 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -10.386 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: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -180.504833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.504833 (E_RNA) where: Base-Base interactions energy: -108.551 where: short stacking energy: -55.073 Base-Backbone interact. energy: 3.803 local terms energy: -75.757173 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -152.766811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.766811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.766811 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.362 local terms energy: -76.253093 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 2.741 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -128.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946199 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.760 local terms energy: -78.405784 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -456.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944797 (E_RNA) where: Base-Base interactions energy: -302.271 where: short stacking energy: -131.138 Base-Backbone interact. energy: -3.805 local terms energy: -150.868830 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -412.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.109386 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.230 local terms energy: -127.260443 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.990 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -366.945402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945402 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -112.472 Base-Backbone interact. energy: -1.115 local terms energy: -120.889117 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -32.009 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -318.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291144 (E_RNA) where: Base-Base interactions energy: -205.087 where: short stacking energy: -94.888 Base-Backbone interact. energy: 0.553 local terms energy: -113.757501 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -277.820497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820497 (E_RNA) where: Base-Base interactions energy: -165.874 where: short stacking energy: -85.058 Base-Backbone interact. energy: -0.918 local terms energy: -111.027742 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -281.188964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.188964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.188964 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.827 local terms energy: -120.042527 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -230.287051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.287051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.287051 (E_RNA) where: Base-Base interactions energy: -129.590 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.686 local terms energy: -100.011481 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -179.152787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.152787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.152787 (E_RNA) where: Base-Base interactions energy: -87.781 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.264 local terms energy: -91.108093 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -10.868 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -141.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.822378 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.306 local terms energy: -80.350436 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: 1.776 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -134.083676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083676 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -32.135 Base-Backbone interact. energy: 0.714 local terms energy: -96.241235 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -4.499 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -465.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308312 (E_RNA) where: Base-Base interactions energy: -315.671 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.597 local terms energy: -149.039869 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -42.902 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -411.977620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.977620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.977620 (E_RNA) where: Base-Base interactions energy: -277.771 where: short stacking energy: -128.478 Base-Backbone interact. energy: -1.158 local terms energy: -133.048797 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -362.537056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537056 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -95.748 Base-Backbone interact. energy: -0.369 local terms energy: -125.653119 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -324.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.778833 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.023 local terms energy: -119.622065 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -26.660 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -291.434501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.434501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.434501 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -92.281 Base-Backbone interact. energy: -1.846 local terms energy: -110.357353 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -316.810447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.810447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810447 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.720 local terms energy: -112.200067 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -162.765995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.765995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.765995 (E_RNA) where: Base-Base interactions energy: -72.636 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.943 local terms energy: -89.187538 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -5.550 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -217.306926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.306926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.306926 (E_RNA) where: Base-Base interactions energy: -120.096 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.352 local terms energy: -96.858399 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.787 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -151.627978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.627978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.627978 (E_RNA) where: Base-Base interactions energy: -66.295 where: short stacking energy: -59.418 Base-Backbone interact. energy: -1.283 local terms energy: -84.050478 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -135.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376875 (E_RNA) where: Base-Base interactions energy: -64.712 where: short stacking energy: -48.440 Base-Backbone interact. energy: -0.186 local terms energy: -70.479123 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -466.699644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699644 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -146.938 Base-Backbone interact. energy: -1.530 local terms energy: -150.363849 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -418.747350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.747350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.747350 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.785 local terms energy: -129.272398 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -387.644750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644750 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -109.469 Base-Backbone interact. energy: 0.736 local terms energy: -124.402513 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -306.554086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.554086 (E_RNA) where: Base-Base interactions energy: -190.401 where: short stacking energy: -100.630 Base-Backbone interact. energy: -0.897 local terms energy: -115.255660 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -318.938596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.938596 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.129 local terms energy: -124.400711 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -28.200 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -286.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.065110 (E_RNA) where: Base-Base interactions energy: -164.083 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.043 local terms energy: -121.939864 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -26.983 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -169.611817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.611817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.611817 (E_RNA) where: Base-Base interactions energy: -84.753 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.454 local terms energy: -84.404066 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -157.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.402231 (E_RNA) where: Base-Base interactions energy: -69.708 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.251 local terms energy: -87.443320 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -10.699 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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -140.860756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.860756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.860756 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.147 local terms energy: -82.128693 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -6.181 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -157.740777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.740777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.740777 (E_RNA) where: Base-Base interactions energy: -76.642 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.804 local terms energy: -80.294845 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -6.588 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -459.350451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.350451 (E_RNA) where: Base-Base interactions energy: -316.933 where: short stacking energy: -142.116 Base-Backbone interact. energy: -1.040 local terms energy: -141.377149 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -42.498 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -408.831734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.831734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.831734 (E_RNA) where: Base-Base interactions energy: -274.683 where: short stacking energy: -123.538 Base-Backbone interact. energy: -2.261 local terms energy: -131.887796 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -33.715 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -384.268182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.268182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.268182 (E_RNA) where: Base-Base interactions energy: -253.635 where: short stacking energy: -117.362 Base-Backbone interact. energy: 1.954 local terms energy: -132.587759 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -318.045003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045003 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -102.439 Base-Backbone interact. energy: 0.157 local terms energy: -120.104001 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -24.449 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -298.982433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982433 (E_RNA) where: Base-Base interactions energy: -171.661 where: short stacking energy: -97.104 Base-Backbone interact. energy: -1.093 local terms energy: -126.229422 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -24.510 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -320.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.444844 (E_RNA) where: Base-Base interactions energy: -205.773 where: short stacking energy: -103.497 Base-Backbone interact. energy: -1.040 local terms energy: -113.631484 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -28.937 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -188.614456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.614456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.614456 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.381 local terms energy: -92.632581 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.637 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -176.806952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.806952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.806952 (E_RNA) where: Base-Base interactions energy: -80.575 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.200 local terms energy: -96.031213 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -161.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.528618 (E_RNA) where: Base-Base interactions energy: -72.232 where: short stacking energy: -58.643 Base-Backbone interact. energy: 0.347 local terms energy: -89.643777 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -10.945 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -135.556115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.556115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.556115 (E_RNA) where: Base-Base interactions energy: -61.852 where: short stacking energy: -45.377 Base-Backbone interact. energy: 0.595 local terms energy: -74.299229 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -1.615 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -457.774424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774424 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.297 local terms energy: -151.980538 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -384.997902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.997902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.997902 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.988 local terms energy: -124.508522 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -24.281 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -410.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.830138 (E_RNA) where: Base-Base interactions energy: -273.234 where: short stacking energy: -131.464 Base-Backbone interact. energy: 0.444 local terms energy: -138.039731 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -18.026 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -315.807811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.807811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.807811 (E_RNA) where: Base-Base interactions energy: -196.680 where: short stacking energy: -98.903 Base-Backbone interact. energy: -2.552 local terms energy: -116.576634 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -312.119044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.119044 (E_RNA) where: Base-Base interactions energy: -192.326 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.457 local terms energy: -119.336705 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -30.485 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -336.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779778 (E_RNA) where: Base-Base interactions energy: -207.265 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.655 local terms energy: -128.860224 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -147.924428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.924428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.924428 (E_RNA) where: Base-Base interactions energy: -58.026 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.735 local terms energy: -89.162930 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -143.713800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.713800 (E_RNA) where: Base-Base interactions energy: -49.850 where: short stacking energy: -49.850 Base-Backbone interact. energy: 0.486 local terms energy: -94.349581 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -141.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.933906 (E_RNA) where: Base-Base interactions energy: -55.815 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.748 local terms energy: -85.370708 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -129.991353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.991353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.991353 (E_RNA) where: Base-Base interactions energy: -42.965 where: short stacking energy: -27.600 Base-Backbone interact. energy: 1.694 local terms energy: -88.719625 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -0.262 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: 36 Temperature: 0.900000 Total energy: -465.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.084641 (E_RNA) where: Base-Base interactions energy: -312.173 where: short stacking energy: -149.835 Base-Backbone interact. energy: 1.248 local terms energy: -154.160148 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -405.543001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.543001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.543001 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.672 local terms energy: -137.609085 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -397.094414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.094414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.094414 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -123.189 Base-Backbone interact. energy: -2.016 local terms energy: -125.998037 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -26.030 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -329.519945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.519945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.519945 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -101.053 Base-Backbone interact. energy: 0.124 local terms energy: -130.294270 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -23.302 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -361.740230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740230 (E_RNA) where: Base-Base interactions energy: -232.759 where: short stacking energy: -127.425 Base-Backbone interact. energy: -1.509 local terms energy: -127.472685 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -297.815733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815733 (E_RNA) where: Base-Base interactions energy: -177.345 where: short stacking energy: -89.617 Base-Backbone interact. energy: 0.442 local terms energy: -120.912814 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.870 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -164.785110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.785110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.785110 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.883 local terms energy: -101.710210 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -5.691 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -182.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.001847 (E_RNA) where: Base-Base interactions energy: -93.888 where: short stacking energy: -73.388 Base-Backbone interact. energy: 0.001 local terms energy: -88.114624 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -139.319222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.319222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.319222 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.110 local terms energy: -79.524105 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -129.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.359077 (E_RNA) where: Base-Base interactions energy: -37.302 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.600 local terms energy: -91.457465 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -467.460739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.460739 (E_RNA) where: Base-Base interactions energy: -324.563 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.916 local terms energy: -141.981776 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -417.867251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.867251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.867251 (E_RNA) where: Base-Base interactions energy: -280.559 where: short stacking energy: -128.185 Base-Backbone interact. energy: 0.377 local terms energy: -137.685791 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -391.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.729781 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.015 local terms energy: -134.993484 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -343.577494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.577494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.577494 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.004 local terms energy: -122.258535 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -325.368255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368255 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -99.148 Base-Backbone interact. energy: -2.517 local terms energy: -118.009245 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -20.043 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -383.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.236423 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -122.389 Base-Backbone interact. energy: -2.496 local terms energy: -128.503428 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.937 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -160.193353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.193353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.193353 (E_RNA) where: Base-Base interactions energy: -57.915 where: short stacking energy: -57.295 Base-Backbone interact. energy: -0.512 local terms energy: -101.766266 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -165.609446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.609446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.609446 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -73.267 Base-Backbone interact. energy: -0.230 local terms energy: -81.747674 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -136.739648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.739648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.739648 (E_RNA) where: Base-Base interactions energy: -60.058 where: short stacking energy: -56.360 Base-Backbone interact. energy: -1.111 local terms energy: -75.570470 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: 3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -136.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.669382 (E_RNA) where: Base-Base interactions energy: -55.680 where: short stacking energy: -48.800 Base-Backbone interact. energy: -0.894 local terms energy: -80.095660 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -429.769203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.769203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.769203 (E_RNA) where: Base-Base interactions energy: -285.765 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.429 local terms energy: -143.575931 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -35.783 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -454.851564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.851564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851564 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -146.045 Base-Backbone interact. energy: -2.646 local terms energy: -138.244091 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -45.654 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -409.247442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.247442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.247442 (E_RNA) where: Base-Base interactions energy: -267.506 where: short stacking energy: -128.208 Base-Backbone interact. energy: 0.325 local terms energy: -142.066158 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -357.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.197939 (E_RNA) where: Base-Base interactions energy: -228.899 where: short stacking energy: -113.747 Base-Backbone interact. energy: -1.513 local terms energy: -126.786480 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -404.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.376764 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.424 local terms energy: -130.636481 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -286.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.410283 (E_RNA) where: Base-Base interactions energy: -178.098 where: short stacking energy: -82.353 Base-Backbone interact. energy: -3.041 local terms energy: -105.271806 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -171.427274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.427274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.427274 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.299 local terms energy: -86.931493 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -6.767 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -148.952923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.952923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.952923 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.012 local terms energy: -101.086694 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -139.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.269543 (E_RNA) where: Base-Base interactions energy: -50.116 where: short stacking energy: -42.607 Base-Backbone interact. energy: 1.841 local terms energy: -90.994748 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -1.369 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -140.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.985897 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -47.178 Base-Backbone interact. energy: 3.886 local terms energy: -97.693596 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.520 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -428.805777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.805777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.805777 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -131.794 Base-Backbone interact. energy: -0.985 local terms energy: -140.555085 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.837 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -450.177451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177451 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -136.714 Base-Backbone interact. energy: -2.064 local terms energy: -138.482513 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -389.134135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134135 (E_RNA) where: Base-Base interactions energy: -252.973 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.974 local terms energy: -135.187070 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -433.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.756903 (E_RNA) where: Base-Base interactions energy: -288.676 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.884 local terms energy: -144.197667 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -40.920 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -343.384563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.384563 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.609 local terms energy: -123.247406 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.435 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: 39 Temperature: 1.150000 Total energy: -275.494731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.494731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494731 (E_RNA) where: Base-Base interactions energy: -172.183 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.888 local terms energy: -102.423530 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -21.115 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -200.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.501919 (E_RNA) where: Base-Base interactions energy: -99.721 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.373 local terms energy: -100.408087 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -12.865 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: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -154.161425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.161425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.161425 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -54.838 Base-Backbone interact. energy: -0.104 local terms energy: -92.596101 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -141.022043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.022043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.022043 (E_RNA) where: Base-Base interactions energy: -67.562 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.375 local terms energy: -73.085402 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: 3.306 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -133.995715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.995715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.995715 (E_RNA) where: Base-Base interactions energy: -38.935 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.200 local terms energy: -94.860294 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -6.161 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -459.755902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755902 (E_RNA) where: Base-Base interactions energy: -311.931 where: short stacking energy: -141.862 Base-Backbone interact. energy: -1.283 local terms energy: -146.542249 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -430.728638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.728638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728638 (E_RNA) where: Base-Base interactions energy: -288.724 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.204 local terms energy: -141.800942 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -450.057982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.057982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.057982 (E_RNA) where: Base-Base interactions energy: -305.747 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.266 local terms energy: -144.044702 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -43.621 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -384.335756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.335756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335756 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -131.351 Base-Backbone interact. energy: 3.218 local terms energy: -129.747941 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -34.203 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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -340.735471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.735471 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.853 local terms energy: -126.978642 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -262.055097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.055097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055097 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.808 local terms energy: -111.088078 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -204.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246951 (E_RNA) where: Base-Base interactions energy: -97.557 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.345 local terms energy: -106.344722 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -164.307426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.307426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.307426 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.227 local terms energy: -99.981393 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -149.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.417755 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.185 local terms energy: -84.015334 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -7.219 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -129.492174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.492174 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -30.184 Base-Backbone interact. energy: -1.143 local terms energy: -87.595431 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -0.120 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -454.421910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.421910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.421910 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.861 local terms energy: -145.254299 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -454.371903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.371903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.371903 (E_RNA) where: Base-Base interactions energy: -305.939 where: short stacking energy: -143.049 Base-Backbone interact. energy: -2.356 local terms energy: -146.077221 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -45.580 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -399.409708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.409708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.409708 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -119.128 Base-Backbone interact. energy: 0.218 local terms energy: -134.991816 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -33.998 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -392.373539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373539 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -123.285 Base-Backbone interact. energy: -1.386 local terms energy: -129.542903 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -32.391 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -347.499349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499349 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.031 local terms energy: -121.454594 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -28.492 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -223.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.354511 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.259 local terms energy: -110.062582 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -14.982 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -170.883773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.883773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.883773 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -51.739 Base-Backbone interact. energy: -1.599 local terms energy: -102.172759 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -201.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.562567 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.168 local terms energy: -94.808683 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -147.043475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.043475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.043475 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.361 local terms energy: -87.258399 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -9.366 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -189.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.004281 (E_RNA) where: Base-Base interactions energy: -117.079 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.385 local terms energy: -71.539651 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -9.078 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -467.863929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863929 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.930 local terms energy: -146.732501 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -455.918401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.918401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.918401 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.847 local terms energy: -147.228153 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -406.006523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.006523 (E_RNA) where: Base-Base interactions energy: -263.196 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.827 local terms energy: -141.984335 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -35.365 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -371.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.290512 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.514 local terms energy: -108.767424 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -342.200366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.200366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200366 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.872 local terms energy: -129.051581 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -29.923 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -238.396175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.396175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.396175 (E_RNA) where: Base-Base interactions energy: -132.938 where: short stacking energy: -82.171 Base-Backbone interact. energy: -1.341 local terms energy: -104.117555 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -19.052 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -165.309494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.309494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309494 (E_RNA) where: Base-Base interactions energy: -62.445 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.235 local terms energy: -102.629087 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -8.078 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -166.161725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.161725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.161725 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -50.083 Base-Backbone interact. energy: -0.262 local terms energy: -98.500658 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -7.055 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: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -217.922515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922515 (E_RNA) where: Base-Base interactions energy: -138.021 where: short stacking energy: -69.482 Base-Backbone interact. energy: -1.297 local terms energy: -78.603688 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -7.741 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -137.186570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186570 (E_RNA) where: Base-Base interactions energy: -52.128 where: short stacking energy: -50.616 Base-Backbone interact. energy: 1.681 local terms energy: -86.739667 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -4.709 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -457.220917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.220917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.220917 (E_RNA) where: Base-Base interactions energy: -305.775 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.158 local terms energy: -151.288069 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.012 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -458.281096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.281096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281096 (E_RNA) where: Base-Base interactions energy: -308.337 where: short stacking energy: -146.058 Base-Backbone interact. energy: -1.701 local terms energy: -148.243088 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -396.280791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.280791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.280791 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.227 local terms energy: -128.373753 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -357.343534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.343534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.343534 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.377 local terms energy: -126.783928 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -359.468358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.468358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.468358 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -96.356 Base-Backbone interact. energy: -1.280 local terms energy: -124.818108 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -255.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.263986 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -73.553 Base-Backbone interact. energy: -1.532 local terms energy: -101.929979 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -14.065 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -195.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.591051 (E_RNA) where: Base-Base interactions energy: -94.523 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.015 local terms energy: -101.053026 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -224.306780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306780 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -73.615 Base-Backbone interact. energy: -1.330 local terms energy: -96.174337 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -153.402144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.402144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.402144 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -62.978 Base-Backbone interact. energy: 1.379 local terms energy: -86.114108 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -126.362985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.362985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.362985 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.371 local terms energy: -78.322206 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -461.569132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569132 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -148.349 Base-Backbone interact. energy: -1.581 local terms energy: -152.030802 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -455.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355290 (E_RNA) where: Base-Base interactions energy: -303.689 where: short stacking energy: -132.670 Base-Backbone interact. energy: -1.999 local terms energy: -149.666988 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -399.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522689 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.576 local terms energy: -134.677678 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -36.129 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -362.260539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.260539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.260539 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.797 local terms energy: -127.115074 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -29.655 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -353.776977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776977 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -102.493 Base-Backbone interact. energy: 0.226 local terms energy: -116.177880 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -261.312079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.312079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.312079 (E_RNA) where: Base-Base interactions energy: -159.324 where: short stacking energy: -71.523 Base-Backbone interact. energy: 0.471 local terms energy: -102.459306 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -20.658 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -266.358666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.358666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.358666 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.343 local terms energy: -106.725656 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -18.163 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -188.111584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.111584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.111584 (E_RNA) where: Base-Base interactions energy: -93.581 where: short stacking energy: -63.369 Base-Backbone interact. energy: -0.324 local terms energy: -94.206272 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -168.493907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.493907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.493907 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.354 local terms energy: -81.545932 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -123.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200691 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.119 local terms energy: -86.856998 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -1.460 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -458.413652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.413652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.413652 (E_RNA) where: Base-Base interactions energy: -316.857 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.232 local terms energy: -141.323822 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -456.693553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.693553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.693553 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -146.340 Base-Backbone interact. energy: -2.942 local terms energy: -133.714299 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -42.432 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -406.655543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.655543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.655543 (E_RNA) where: Base-Base interactions energy: -274.719 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.935 local terms energy: -131.001638 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -31.449 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -359.033480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.033480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.033480 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.207 local terms energy: -128.992114 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.511 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -329.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295502 (E_RNA) where: Base-Base interactions energy: -212.074 where: short stacking energy: -105.281 Base-Backbone interact. energy: 1.776 local terms energy: -118.997511 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -316.768014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.768014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.768014 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -110.436 Base-Backbone interact. energy: 1.210 local terms energy: -124.177877 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -29.875 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -236.756116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756116 (E_RNA) where: Base-Base interactions energy: -137.078 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.322 local terms energy: -99.355518 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -197.638760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.638760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.638760 (E_RNA) where: Base-Base interactions energy: -105.032 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.518 local terms energy: -92.089260 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.855645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.855645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.855645 (E_RNA) where: Base-Base interactions energy: -54.786 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.240 local terms energy: -75.830075 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -4.143 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -130.995727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995727 (E_RNA) where: Base-Base interactions energy: -55.603 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.535 local terms energy: -74.858322 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -464.021527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.021527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.021527 (E_RNA) where: Base-Base interactions energy: -308.154 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.785 local terms energy: -155.083018 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -43.787 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -449.974129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.974129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.974129 (E_RNA) where: Base-Base interactions energy: -303.078 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.223 local terms energy: -146.673017 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.602 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -399.799904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.799904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.799904 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.280 local terms energy: -125.367212 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -346.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.916277 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.362 local terms energy: -110.251086 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -29.419 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -302.769323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.769323 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.700 local terms energy: -123.663670 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -254.931431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.931431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.931431 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.707 local terms energy: -106.963818 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -14.131 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -252.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.837298 (E_RNA) where: Base-Base interactions energy: -152.741 where: short stacking energy: -82.915 Base-Backbone interact. energy: 0.508 local terms energy: -100.604555 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -18.557 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -227.719700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.719700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.719700 (E_RNA) where: Base-Base interactions energy: -126.116 where: short stacking energy: -73.585 Base-Backbone interact. energy: -0.292 local terms energy: -101.312314 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -142.337070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.337070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.337070 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.115 local terms energy: -91.962153 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -135.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.216367 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.522 local terms energy: -92.302786 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -470.155511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.155511 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -143.435 Base-Backbone interact. energy: -2.845 local terms energy: -144.955376 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -406.885051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.885051 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.004 local terms energy: -136.645637 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -448.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.344948 (E_RNA) where: Base-Base interactions energy: -308.187 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.010 local terms energy: -140.148056 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -368.509888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.509888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.509888 (E_RNA) where: Base-Base interactions energy: -238.770 where: short stacking energy: -112.857 Base-Backbone interact. energy: -1.363 local terms energy: -128.376636 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.087 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -331.615816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.615816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.615816 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -95.115 Base-Backbone interact. energy: 1.255 local terms energy: -125.122284 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -269.269213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.269213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.269213 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -86.683 Base-Backbone interact. energy: 4.565 local terms energy: -98.008861 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -251.608809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.608809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.608809 (E_RNA) where: Base-Base interactions energy: -167.543 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.302 local terms energy: -83.763767 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -10.780 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -231.431394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.431394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.431394 (E_RNA) where: Base-Base interactions energy: -129.050 where: short stacking energy: -74.338 Base-Backbone interact. energy: -0.780 local terms energy: -101.602279 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -150.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.037587 (E_RNA) where: Base-Base interactions energy: -62.144 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.398 local terms energy: -87.495319 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -137.568336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.568336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.568336 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.183 local terms energy: -94.242750 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -455.681806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.681806 (E_RNA) where: Base-Base interactions energy: -300.851 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.774 local terms energy: -154.057445 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -44.347 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: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -423.184577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.184577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.184577 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.150 local terms energy: -135.621108 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.638 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -445.754775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.754775 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -142.288 Base-Backbone interact. energy: -1.582 local terms energy: -141.154252 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.672 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -385.349283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.349283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.349283 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.536 local terms energy: -125.705404 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -364.417197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.417197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.417197 (E_RNA) where: Base-Base interactions energy: -234.749 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.093 local terms energy: -129.575312 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -275.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.571209 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -77.339 Base-Backbone interact. energy: -1.092 local terms energy: -112.085876 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -16.594 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -261.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.013359 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -77.780 Base-Backbone interact. energy: 3.046 local terms energy: -97.720098 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -241.263121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.263121 (E_RNA) where: Base-Base interactions energy: -136.110 where: short stacking energy: -76.847 Base-Backbone interact. energy: -0.685 local terms energy: -104.467770 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -21.891 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -161.817682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.817682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.817682 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -51.121 Base-Backbone interact. energy: -0.536 local terms energy: -79.918518 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -134.575070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575070 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -53.630 Base-Backbone interact. energy: -0.292 local terms energy: -77.223185 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.872 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -456.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.754792 (E_RNA) where: Base-Base interactions energy: -310.127 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.819 local terms energy: -145.808763 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -454.957781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.957781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957781 (E_RNA) where: Base-Base interactions energy: -315.228 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.412 local terms energy: -139.317904 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -42.246 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -413.932271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.932271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.932271 (E_RNA) where: Base-Base interactions energy: -275.182 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.278 local terms energy: -138.472231 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -38.952 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -376.889913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.889913 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.107 local terms energy: -126.111025 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -360.828462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.828462 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.576 local terms energy: -128.246737 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -31.007 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -280.985287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.985287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.985287 (E_RNA) where: Base-Base interactions energy: -174.272 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.160 local terms energy: -106.552758 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -283.728632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.728632 (E_RNA) where: Base-Base interactions energy: -166.928 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.398 local terms energy: -116.402805 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -229.771475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.771475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.771475 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.489 local terms energy: -85.473619 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -10.924 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -139.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597182 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -43.632 Base-Backbone interact. energy: 1.170 local terms energy: -73.458799 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -157.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486220 (E_RNA) where: Base-Base interactions energy: -77.498 where: short stacking energy: -52.507 Base-Backbone interact. energy: 0.068 local terms energy: -80.056221 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -12.060 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -457.480470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.480470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.480470 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -136.843 Base-Backbone interact. energy: -1.518 local terms energy: -150.321335 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.536 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -462.494356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.494356 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.201 local terms energy: -155.713062 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.595 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -410.639970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639970 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.389 local terms energy: -137.932672 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -374.689538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.689538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.689538 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -110.852 Base-Backbone interact. energy: -1.592 local terms energy: -118.345899 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -13.271 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -364.172032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172032 (E_RNA) where: Base-Base interactions energy: -241.332 where: short stacking energy: -118.864 Base-Backbone interact. energy: 1.945 local terms energy: -124.784596 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -14.921 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -299.970257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.970257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.970257 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -98.704 Base-Backbone interact. energy: -1.144 local terms energy: -115.282200 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -272.690356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.690356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.690356 (E_RNA) where: Base-Base interactions energy: -166.494 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.262 local terms energy: -105.934974 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -18.928 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -227.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.897244 (E_RNA) where: Base-Base interactions energy: -127.890 where: short stacking energy: -67.105 Base-Backbone interact. energy: 0.389 local terms energy: -100.396951 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -173.255300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.255300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.255300 (E_RNA) where: Base-Base interactions energy: -87.263 where: short stacking energy: -37.963 Base-Backbone interact. energy: 0.774 local terms energy: -86.766032 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: 2.205 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -131.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.924532 (E_RNA) where: Base-Base interactions energy: -58.556 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.085 local terms energy: -73.283966 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -465.667211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667211 (E_RNA) where: Base-Base interactions energy: -316.869 where: short stacking energy: -146.626 Base-Backbone interact. energy: 0.713 local terms energy: -149.511440 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -462.648961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.648961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.648961 (E_RNA) where: Base-Base interactions energy: -308.887 where: short stacking energy: -147.507 Base-Backbone interact. energy: -1.688 local terms energy: -152.073746 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -395.222459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.222459 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -112.406 Base-Backbone interact. energy: -2.505 local terms energy: -138.714055 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -31.757 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -377.593799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593799 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -119.167 Base-Backbone interact. energy: 0.373 local terms energy: -135.010169 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -343.840341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.840341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.840341 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -109.046 Base-Backbone interact. energy: -1.108 local terms energy: -108.162125 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -26.790 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -282.014872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.014872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.014872 (E_RNA) where: Base-Base interactions energy: -170.820 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.343 local terms energy: -110.852327 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -305.919089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.919089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.919089 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.412 local terms energy: -100.412384 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -18.243 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -226.781693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.781693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.781693 (E_RNA) where: Base-Base interactions energy: -123.593 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.461 local terms energy: -102.727534 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.235 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -272.543007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.543007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543007 (E_RNA) where: Base-Base interactions energy: -168.554 where: short stacking energy: -85.293 Base-Backbone interact. energy: -0.866 local terms energy: -103.122510 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -138.801787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.801787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.801787 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -53.976 Base-Backbone interact. energy: -1.006 local terms energy: -84.110626 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -462.109808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.109808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.109808 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -143.376 Base-Backbone interact. energy: -2.523 local terms energy: -150.000577 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.888 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -452.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671342 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -143.181 Base-Backbone interact. energy: 0.871 local terms energy: -145.015051 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -42.564 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -396.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.601211 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.904 local terms energy: -141.336262 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -33.958 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -375.627201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.627201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.627201 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -119.664 Base-Backbone interact. energy: -1.497 local terms energy: -119.904600 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -29.282 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -353.235114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235114 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -98.297 Base-Backbone interact. energy: -1.137 local terms energy: -127.083252 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -304.336695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336695 (E_RNA) where: Base-Base interactions energy: -181.858 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.783 local terms energy: -121.695495 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -25.418 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -281.154740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.154740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.154740 (E_RNA) where: Base-Base interactions energy: -163.643 where: short stacking energy: -87.341 Base-Backbone interact. energy: -1.404 local terms energy: -116.108032 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -218.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.910198 (E_RNA) where: Base-Base interactions energy: -132.361 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.616 local terms energy: -85.932682 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -222.091566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.091566 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -75.165 Base-Backbone interact. energy: -2.641 local terms energy: -88.716205 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -7.278 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -137.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.638846 (E_RNA) where: Base-Base interactions energy: -67.752 where: short stacking energy: -63.203 Base-Backbone interact. energy: 2.474 local terms energy: -72.361196 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -3.279 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: 53 Temperature: 0.900000 Total energy: -459.031813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.031813 (E_RNA) where: Base-Base interactions energy: -307.197 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.424 local terms energy: -151.410243 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -41.849 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -466.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924387 (E_RNA) where: Base-Base interactions energy: -317.030 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.647 local terms energy: -149.248026 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -44.870 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: 53 Temperature: 1.000000 Total energy: -397.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.375189 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.456 local terms energy: -139.550363 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -398.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.266436 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.856 local terms energy: -126.682670 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -358.253452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.253452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.253452 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.141 local terms energy: -131.592708 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -305.457030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457030 (E_RNA) where: Base-Base interactions energy: -182.335 where: short stacking energy: -101.623 Base-Backbone interact. energy: 0.619 local terms energy: -123.741167 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.348 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -296.677458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.677458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.677458 (E_RNA) where: Base-Base interactions energy: -186.381 where: short stacking energy: -95.134 Base-Backbone interact. energy: 2.347 local terms energy: -112.643474 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -24.066 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -235.660124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.660124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.660124 (E_RNA) where: Base-Base interactions energy: -144.467 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.226 local terms energy: -90.966786 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -4.996 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -154.859052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.859052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.859052 (E_RNA) where: Base-Base interactions energy: -74.474 where: short stacking energy: -49.602 Base-Backbone interact. energy: 0.257 local terms energy: -80.641921 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 0.928 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -122.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.673500 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -19.914 Base-Backbone interact. energy: -0.067 local terms energy: -92.655844 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -462.476726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476726 (E_RNA) where: Base-Base interactions energy: -310.738 where: short stacking energy: -134.348 Base-Backbone interact. energy: -2.647 local terms energy: -149.092252 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -44.975 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -462.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.321650 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -141.021 Base-Backbone interact. energy: -2.704 local terms energy: -152.658138 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -46.477 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -414.399487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.399487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.399487 (E_RNA) where: Base-Base interactions energy: -274.955 where: short stacking energy: -133.414 Base-Backbone interact. energy: -1.056 local terms energy: -138.388321 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -34.677 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -395.444043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.444043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.444043 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -121.403 Base-Backbone interact. energy: -1.408 local terms energy: -134.079721 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.464 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -355.001705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.001705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.001705 (E_RNA) where: Base-Base interactions energy: -227.066 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.648 local terms energy: -127.287510 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -292.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163390 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -91.168 Base-Backbone interact. energy: -0.782 local terms energy: -111.989464 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.393 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -343.913296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913296 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.703 local terms energy: -115.938287 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -206.728307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.728307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.728307 (E_RNA) where: Base-Base interactions energy: -115.240 where: short stacking energy: -53.090 Base-Backbone interact. energy: 0.562 local terms energy: -92.049975 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -159.390234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.390234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.390234 (E_RNA) where: Base-Base interactions energy: -81.206 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.393 local terms energy: -77.791668 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -122.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.764182 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.875 local terms energy: -77.845971 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: 3.873 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -455.759588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.759588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.759588 (E_RNA) where: Base-Base interactions energy: -311.006 where: short stacking energy: -148.526 Base-Backbone interact. energy: -1.479 local terms energy: -143.273950 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -43.849 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -448.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.309545 (E_RNA) where: Base-Base interactions energy: -305.421 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.714 local terms energy: -141.174055 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -401.255924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.255924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.255924 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.474 local terms energy: -131.581994 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.997 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -355.436106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436106 (E_RNA) where: Base-Base interactions energy: -234.331 where: short stacking energy: -106.047 Base-Backbone interact. energy: 0.310 local terms energy: -121.415091 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -26.022 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -377.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475831 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -114.555 Base-Backbone interact. energy: 1.190 local terms energy: -129.912745 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -348.625676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625676 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -114.803 Base-Backbone interact. energy: -1.100 local terms energy: -117.136284 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -283.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.635340 (E_RNA) where: Base-Base interactions energy: -167.276 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.085 local terms energy: -116.274597 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -18.420 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -242.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.735497 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.095 local terms energy: -92.191844 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -11.501 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -155.304779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.304779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.304779 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -43.393 Base-Backbone interact. energy: 0.401 local terms energy: -85.531674 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -128.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.322328 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -31.377 Base-Backbone interact. energy: 0.093 local terms energy: -81.137189 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -451.793934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.793934 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -139.581 Base-Backbone interact. energy: -2.034 local terms energy: -144.432438 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.182 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -452.377768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.377768 (E_RNA) where: Base-Base interactions energy: -305.088 where: short stacking energy: -139.432 Base-Backbone interact. energy: -2.453 local terms energy: -144.837188 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -397.792720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.792720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.792720 (E_RNA) where: Base-Base interactions energy: -268.788 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.663 local terms energy: -128.341239 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -32.923 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -401.747415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.747415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747415 (E_RNA) where: Base-Base interactions energy: -273.770 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.441 local terms energy: -127.537097 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.322 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -358.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.183229 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.095 local terms energy: -125.143293 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -356.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.415732 (E_RNA) where: Base-Base interactions energy: -233.892 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.683 local terms energy: -121.841171 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -240.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044254 (E_RNA) where: Base-Base interactions energy: -142.312 where: short stacking energy: -85.058 Base-Backbone interact. energy: -0.186 local terms energy: -97.546098 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -203.271145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.271145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.271145 (E_RNA) where: Base-Base interactions energy: -116.210 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.119 local terms energy: -86.942234 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -12.173 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -150.561642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.561642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.561642 (E_RNA) where: Base-Base interactions energy: -73.507 where: short stacking energy: -65.449 Base-Backbone interact. energy: -0.240 local terms energy: -76.814628 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -154.399644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.399644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.399644 (E_RNA) where: Base-Base interactions energy: -77.363 where: short stacking energy: -45.007 Base-Backbone interact. energy: -0.361 local terms energy: -76.675646 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: 1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -450.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.731504 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -147.486 Base-Backbone interact. energy: -1.188 local terms energy: -146.215083 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -41.551 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -454.073452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073452 (E_RNA) where: Base-Base interactions energy: -303.953 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.462 local terms energy: -149.658935 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -44.012 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -387.201877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201877 (E_RNA) where: Base-Base interactions energy: -257.880 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.347 local terms energy: -128.974405 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.443 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -390.959658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.959658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959658 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.868 local terms energy: -132.568688 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -368.116986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.116986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.116986 (E_RNA) where: Base-Base interactions energy: -251.880 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.267 local terms energy: -115.970362 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -29.196 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -387.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.828876 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.267 local terms energy: -129.049153 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -30.517 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -223.244712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.244712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.244712 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.250 local terms energy: -96.818801 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -12.435 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: 57 Temperature: 1.250000 Total energy: -202.002283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002283 (E_RNA) where: Base-Base interactions energy: -111.719 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.537 local terms energy: -89.746926 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -178.655038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.655038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.655038 (E_RNA) where: Base-Base interactions energy: -90.571 where: short stacking energy: -48.762 Base-Backbone interact. energy: -1.210 local terms energy: -86.874725 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -157.041824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.041824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.041824 (E_RNA) where: Base-Base interactions energy: -79.473 where: short stacking energy: -45.626 Base-Backbone interact. energy: -1.090 local terms energy: -76.478530 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -462.029381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.029381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.029381 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.050 local terms energy: -141.117543 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.009 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -454.763235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763235 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.615 local terms energy: -146.449362 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -403.589049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.589049 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.990 local terms energy: -137.036525 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -378.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.245191 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.083 local terms energy: -130.198256 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.220 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -386.483930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483930 (E_RNA) where: Base-Base interactions energy: -253.625 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.561 local terms energy: -132.298072 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -367.118894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.118894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118894 (E_RNA) where: Base-Base interactions energy: -239.680 where: short stacking energy: -113.669 Base-Backbone interact. energy: -0.244 local terms energy: -127.194330 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -34.714 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -251.580338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.580338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.580338 (E_RNA) where: Base-Base interactions energy: -138.104 where: short stacking energy: -82.023 Base-Backbone interact. energy: -0.950 local terms energy: -112.525906 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -201.469347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.469347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.469347 (E_RNA) where: Base-Base interactions energy: -101.852 where: short stacking energy: -64.364 Base-Backbone interact. energy: 0.332 local terms energy: -99.949901 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -7.795 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: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -138.173122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.173122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.173122 (E_RNA) where: Base-Base interactions energy: -55.482 where: short stacking energy: -43.258 Base-Backbone interact. energy: 0.496 local terms energy: -83.186333 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -5.039 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -181.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.093678 (E_RNA) where: Base-Base interactions energy: -110.527 where: short stacking energy: -56.562 Base-Backbone interact. energy: 0.902 local terms energy: -71.468323 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -452.397104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397104 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -142.194 Base-Backbone interact. energy: -2.388 local terms energy: -148.376838 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -43.082 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: 59 Temperature: 0.950000 Total energy: -454.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.571537 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -144.680 Base-Backbone interact. energy: -1.103 local terms energy: -145.457370 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.803 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -421.244478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244478 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -132.746 Base-Backbone interact. energy: -1.767 local terms energy: -145.563538 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -393.006592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.006592 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.669 local terms energy: -122.450627 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -28.072 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -367.783381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.783381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.783381 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.157 local terms energy: -137.568062 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -352.452650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.452650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452650 (E_RNA) where: Base-Base interactions energy: -226.125 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.595 local terms energy: -125.732681 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.848 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -248.442584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442584 (E_RNA) where: Base-Base interactions energy: -145.300 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.053 local terms energy: -103.089228 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -153.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.229033 (E_RNA) where: Base-Base interactions energy: -59.618 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.223 local terms energy: -93.387349 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -188.562592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.562592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.562592 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.475 local terms energy: -93.838661 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -7.815 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -183.240530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.240530 (E_RNA) where: Base-Base interactions energy: -110.917 where: short stacking energy: -62.540 Base-Backbone interact. energy: -0.539 local terms energy: -71.784201 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -465.207287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.207287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.207287 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -138.633 Base-Backbone interact. energy: -1.956 local terms energy: -154.384452 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -43.648 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -437.000034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.000034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000034 (E_RNA) where: Base-Base interactions energy: -305.312 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.947 local terms energy: -130.741257 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -40.576 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: 60 Temperature: 1.000000 Total energy: -441.509470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.509470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.509470 (E_RNA) where: Base-Base interactions energy: -294.292 where: short stacking energy: -139.683 Base-Backbone interact. energy: -1.928 local terms energy: -145.290174 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.724 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -394.083167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.083167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083167 (E_RNA) where: Base-Base interactions energy: -266.272 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.386 local terms energy: -127.424741 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -375.742464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742464 (E_RNA) where: Base-Base interactions energy: -251.577 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.112 local terms energy: -124.053673 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -34.202 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -353.622440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.622440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622440 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.330 local terms energy: -133.379109 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -33.820 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -236.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.667768 (E_RNA) where: Base-Base interactions energy: -136.404 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.650 local terms energy: -99.613793 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -148.544917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.544917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.544917 (E_RNA) where: Base-Base interactions energy: -59.883 where: short stacking energy: -50.818 Base-Backbone interact. energy: 1.264 local terms energy: -89.926242 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 5.787 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -234.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.506607 (E_RNA) where: Base-Base interactions energy: -127.681 where: short stacking energy: -73.282 Base-Backbone interact. energy: -1.265 local terms energy: -105.559821 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -171.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.653897 (E_RNA) where: Base-Base interactions energy: -88.789 where: short stacking energy: -52.149 Base-Backbone interact. energy: -1.541 local terms energy: -81.323603 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -9.994 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -464.120000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120000 (E_RNA) where: Base-Base interactions energy: -306.848 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.446 local terms energy: -156.825372 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -451.522152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.522152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.522152 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -135.337 Base-Backbone interact. energy: -1.040 local terms energy: -140.906263 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -446.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.587607 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -139.102 Base-Backbone interact. energy: -1.809 local terms energy: -141.855499 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -410.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.449336 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.611 local terms energy: -142.266883 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -384.346307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.346307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.346307 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.012 local terms energy: -138.543602 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -39.134 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -320.683697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.683697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.683697 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.048 local terms energy: -106.822825 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -242.554582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.554582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.554582 (E_RNA) where: Base-Base interactions energy: -133.099 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.162 local terms energy: -109.293491 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -193.138868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.138868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.138868 (E_RNA) where: Base-Base interactions energy: -98.816 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.440 local terms energy: -93.882801 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -11.010 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -152.850330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.850330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.850330 (E_RNA) where: Base-Base interactions energy: -73.820 where: short stacking energy: -56.847 Base-Backbone interact. energy: -0.660 local terms energy: -78.369989 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -3.100 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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -156.002919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.002919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.002919 (E_RNA) where: Base-Base interactions energy: -79.696 where: short stacking energy: -47.520 Base-Backbone interact. energy: 0.404 local terms energy: -76.710816 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -463.776752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.776752 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.998 local terms energy: -144.911404 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.973 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -461.584769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.584769 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.403 local terms energy: -150.246130 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -44.753 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -417.354113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.354113 (E_RNA) where: Base-Base interactions energy: -275.078 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.251 local terms energy: -142.024366 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -443.356465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.356465 (E_RNA) where: Base-Base interactions energy: -301.720 where: short stacking energy: -130.094 Base-Backbone interact. energy: -1.248 local terms energy: -140.389195 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -389.418491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.418491 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.631 local terms energy: -136.649422 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.795 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -309.727856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727856 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -100.838 Base-Backbone interact. energy: 1.070 local terms energy: -101.041433 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -258.867350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.867350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.867350 (E_RNA) where: Base-Base interactions energy: -139.273 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.146 local terms energy: -119.447708 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -18.205 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -202.008964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.008964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.008964 (E_RNA) where: Base-Base interactions energy: -108.787 where: short stacking energy: -62.865 Base-Backbone interact. energy: 0.556 local terms energy: -93.777613 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -137.229085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.229085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.229085 (E_RNA) where: Base-Base interactions energy: -57.918 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.067 local terms energy: -79.244333 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: 1.237 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -132.677095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.677095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.677095 (E_RNA) where: Base-Base interactions energy: -44.765 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.970 local terms energy: -88.881663 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -4.547 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -463.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.155166 (E_RNA) where: Base-Base interactions energy: -306.181 where: short stacking energy: -144.643 Base-Backbone interact. energy: -1.019 local terms energy: -155.955615 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.349 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -450.371863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371863 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -139.412 Base-Backbone interact. energy: -1.145 local terms energy: -147.242182 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -41.597 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -409.011365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.011365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.011365 (E_RNA) where: Base-Base interactions energy: -269.141 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.581 local terms energy: -139.289757 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -433.901043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.901043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.901043 (E_RNA) where: Base-Base interactions energy: -286.367 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.185 local terms energy: -147.348246 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -364.557657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.557657 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.261 local terms energy: -120.634064 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -327.422378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.422378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.422378 (E_RNA) where: Base-Base interactions energy: -203.123 where: short stacking energy: -102.969 Base-Backbone interact. energy: 0.466 local terms energy: -124.765433 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -232.699380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.699380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699380 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.093 local terms energy: -108.428534 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -15.181 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: 63 Temperature: 1.250000 Total energy: -199.570641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.570641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.570641 (E_RNA) where: Base-Base interactions energy: -99.390 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.076 local terms energy: -100.104797 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -152.037379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.037379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.037379 (E_RNA) where: Base-Base interactions energy: -74.694 where: short stacking energy: -52.633 Base-Backbone interact. energy: 0.102 local terms energy: -77.445137 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -124.456350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.456350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.456350 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -37.082 Base-Backbone interact. energy: -0.053 local terms energy: -71.598841 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -459.951377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.951377 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.414 local terms energy: -144.785260 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -45.311 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -457.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.537929 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -143.768 Base-Backbone interact. energy: -3.016 local terms energy: -149.450363 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -440.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.870658 (E_RNA) where: Base-Base interactions energy: -292.036 where: short stacking energy: -128.737 Base-Backbone interact. energy: -1.628 local terms energy: -147.206421 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -44.351 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: 64 Temperature: 1.050000 Total energy: -402.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.835738 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.604 local terms energy: -139.576139 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -359.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.231136 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.340 local terms energy: -129.806384 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -29.464 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -323.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.522746 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -100.670 Base-Backbone interact. energy: -1.675 local terms energy: -118.572713 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -24.873 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -244.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.896084 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.223 local terms energy: -102.104473 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -12.799 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -227.170391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.170391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.170391 (E_RNA) where: Base-Base interactions energy: -128.295 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.152 local terms energy: -98.723207 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -16.702 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -148.249608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.249608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.249608 (E_RNA) where: Base-Base interactions energy: -70.314 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.771 local terms energy: -77.164459 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -154.777239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.777239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.777239 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -42.465 Base-Backbone interact. energy: -0.493 local terms energy: -83.638940 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -465.408466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408466 (E_RNA) where: Base-Base interactions energy: -310.012 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.243 local terms energy: -155.154050 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.321 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -453.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.928199 (E_RNA) where: Base-Base interactions energy: -301.456 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.925 local terms energy: -151.546798 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.559 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -427.230277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.230277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.230277 (E_RNA) where: Base-Base interactions energy: -287.418 where: short stacking energy: -130.935 Base-Backbone interact. energy: -1.116 local terms energy: -138.696706 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -37.951 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -390.608438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.608438 (E_RNA) where: Base-Base interactions energy: -261.950 where: short stacking energy: -130.373 Base-Backbone interact. energy: 0.032 local terms energy: -128.690258 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.481 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -372.855150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.855150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855150 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.379 local terms energy: -123.647343 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -33.091 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -279.691353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.691353 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -94.447 Base-Backbone interact. energy: 0.829 local terms energy: -109.585562 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -271.840485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.840485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.840485 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -90.189 Base-Backbone interact. energy: 0.833 local terms energy: -111.514160 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -219.972855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.972855 (E_RNA) where: Base-Base interactions energy: -124.414 where: short stacking energy: -63.862 Base-Backbone interact. energy: 2.315 local terms energy: -97.874159 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -10.266 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -136.874066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.874066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.874066 (E_RNA) where: Base-Base interactions energy: -55.915 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.186 local terms energy: -80.773278 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -138.202491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.202491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.202491 (E_RNA) where: Base-Base interactions energy: -62.817 where: short stacking energy: -49.794 Base-Backbone interact. energy: 0.203 local terms energy: -75.588562 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -456.957361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957361 (E_RNA) where: Base-Base interactions energy: -304.905 where: short stacking energy: -143.133 Base-Backbone interact. energy: -1.474 local terms energy: -150.577667 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.316 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -457.953650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.953650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.953650 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.773 local terms energy: -153.514986 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -438.875064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.875064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.875064 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.339 local terms energy: -151.091373 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -44.139 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -400.239591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.239591 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.415 local terms energy: -117.303913 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -33.291 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -372.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.273226 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.323 local terms energy: -111.214870 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -302.638977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638977 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -87.867 Base-Backbone interact. energy: 0.469 local terms energy: -123.094231 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -274.759972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.759972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.759972 (E_RNA) where: Base-Base interactions energy: -156.789 where: short stacking energy: -85.008 Base-Backbone interact. energy: -1.181 local terms energy: -116.789969 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -225.418238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.418238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.418238 (E_RNA) where: Base-Base interactions energy: -126.312 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.676 local terms energy: -98.430486 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -138.944142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.944142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.944142 (E_RNA) where: Base-Base interactions energy: -67.505 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.356 local terms energy: -71.082925 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: -4.362 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -121.591547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.591547 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.294 local terms energy: -70.738446 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -2.851 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -456.277768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.277768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277768 (E_RNA) where: Base-Base interactions energy: -308.910 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.870 local terms energy: -146.498061 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.093 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -460.221568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.221568 (E_RNA) where: Base-Base interactions energy: -314.152 where: short stacking energy: -139.495 Base-Backbone interact. energy: -3.079 local terms energy: -142.991059 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.040 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -430.640071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.640071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.640071 (E_RNA) where: Base-Base interactions energy: -286.732 where: short stacking energy: -120.368 Base-Backbone interact. energy: -2.657 local terms energy: -141.251752 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -386.919418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.919418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.919418 (E_RNA) where: Base-Base interactions energy: -258.140 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.485 local terms energy: -128.294208 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -363.047207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047207 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -107.342 Base-Backbone interact. energy: 0.161 local terms energy: -128.745353 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -307.981336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.981336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.981336 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -102.044 Base-Backbone interact. energy: 0.020 local terms energy: -98.011394 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.542 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -262.109268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.109268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.109268 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.661 local terms energy: -107.900391 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -21.308 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -213.960208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.960208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.960208 (E_RNA) where: Base-Base interactions energy: -127.271 where: short stacking energy: -69.243 Base-Backbone interact. energy: 1.037 local terms energy: -87.726966 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -10.779 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -187.583737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.583737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.583737 (E_RNA) where: Base-Base interactions energy: -93.928 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.388 local terms energy: -93.267814 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -12.490 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -147.795058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.795058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.795058 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.042 local terms energy: -78.308093 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -460.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.038413 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -129.729 Base-Backbone interact. energy: -1.907 local terms energy: -147.143907 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -450.038412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038412 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -133.480 Base-Backbone interact. energy: -1.069 local terms energy: -140.258117 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -448.159505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.159505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.159505 (E_RNA) where: Base-Base interactions energy: -294.817 where: short stacking energy: -136.181 Base-Backbone interact. energy: 0.036 local terms energy: -153.378826 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -42.112 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: 68 Temperature: 1.050000 Total energy: -371.969744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969744 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -121.701 Base-Backbone interact. energy: -1.263 local terms energy: -120.947067 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -361.728399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.728399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.728399 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.841 local terms energy: -119.700559 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -296.771049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.771049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771049 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.319 local terms energy: -101.415192 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -21.931 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: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -271.079249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.079249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.079249 (E_RNA) where: Base-Base interactions energy: -165.580 where: short stacking energy: -72.317 Base-Backbone interact. energy: 0.140 local terms energy: -105.638625 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -238.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.102722 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.784 local terms energy: -102.156446 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -177.810206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.810206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.810206 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.619 local terms energy: -83.623696 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -128.656195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.656195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.656195 (E_RNA) where: Base-Base interactions energy: -51.442 where: short stacking energy: -35.804 Base-Backbone interact. energy: 1.094 local terms energy: -78.308490 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -469.084420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.084420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.084420 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -145.136 Base-Backbone interact. energy: -1.916 local terms energy: -154.806983 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -455.317033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317033 (E_RNA) where: Base-Base interactions energy: -301.486 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.346 local terms energy: -153.484941 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.164 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -445.935062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.935062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.935062 (E_RNA) where: Base-Base interactions energy: -317.854 where: short stacking energy: -152.712 Base-Backbone interact. energy: -1.955 local terms energy: -126.125639 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -386.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243703 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -123.222 Base-Backbone interact. energy: -0.159 local terms energy: -128.995804 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -389.757009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.757009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.757009 (E_RNA) where: Base-Base interactions energy: -256.705 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.946 local terms energy: -132.105681 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.189 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -303.645300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.645300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645300 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -81.701 Base-Backbone interact. energy: -1.692 local terms energy: -108.400681 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -12.989 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -276.699278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.699278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.699278 (E_RNA) where: Base-Base interactions energy: -168.373 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.743 local terms energy: -107.583365 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -231.554068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.554068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554068 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.287 local terms energy: -103.198111 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -21.048 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -173.352022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.352022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352022 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.008 local terms energy: -83.093278 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -125.737491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.737491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.737491 (E_RNA) where: Base-Base interactions energy: -51.945 where: short stacking energy: -42.392 Base-Backbone interact. energy: -0.102 local terms energy: -73.690854 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: 1.012 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -464.929212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929212 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.788 local terms energy: -146.809454 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -45.993 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -453.673394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.673394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.673394 (E_RNA) where: Base-Base interactions energy: -306.177 where: short stacking energy: -144.820 Base-Backbone interact. energy: -1.923 local terms energy: -145.573271 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.611 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -443.207890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.207890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207890 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.400 local terms energy: -139.072813 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -374.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.791203 (E_RNA) where: Base-Base interactions energy: -237.431 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.074 local terms energy: -137.286344 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -391.662542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.662542 (E_RNA) where: Base-Base interactions energy: -259.076 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.753 local terms energy: -131.834063 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -332.303581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.303581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.303581 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -114.271 Base-Backbone interact. energy: 1.930 local terms energy: -106.152902 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -28.803 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -238.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.862987 (E_RNA) where: Base-Base interactions energy: -142.058 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.008 local terms energy: -96.796933 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -12.449 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: 70 Temperature: 1.250000 Total energy: -248.626980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.626980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.626980 (E_RNA) where: Base-Base interactions energy: -143.692 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.468 local terms energy: -104.467365 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -153.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.322034 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.961 local terms energy: -81.531819 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -134.820484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.820484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.820484 (E_RNA) where: Base-Base interactions energy: -49.304 where: short stacking energy: -32.062 Base-Backbone interact. energy: 1.242 local terms energy: -86.758789 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: 7.279 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: 71 Temperature: 0.900000 Total energy: -462.545771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.545771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.545771 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.658 local terms energy: -149.033745 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.660 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -460.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.072881 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.343 local terms energy: -152.723905 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -438.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.199604 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -134.237 Base-Backbone interact. energy: 0.234 local terms energy: -143.455439 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -384.107684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.107684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107684 (E_RNA) where: Base-Base interactions energy: -260.743 where: short stacking energy: -123.431 Base-Backbone interact. energy: -1.031 local terms energy: -122.333858 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -35.145 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -357.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418733 (E_RNA) where: Base-Base interactions energy: -229.136 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.531 local terms energy: -127.751199 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -32.182 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -338.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135776 (E_RNA) where: Base-Base interactions energy: -212.005 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.446 local terms energy: -125.684795 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -221.143283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.143283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.143283 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.726 local terms energy: -95.846940 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -242.455340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.455340 (E_RNA) where: Base-Base interactions energy: -146.344 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.562 local terms energy: -95.549306 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -138.093041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.093041 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.455 local terms energy: -87.915725 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -19.007 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -149.111430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.111430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.111430 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -38.526 Base-Backbone interact. energy: 0.235 local terms energy: -79.694177 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -1.349 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: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -462.459980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.459980 (E_RNA) where: Base-Base interactions energy: -317.611 where: short stacking energy: -151.912 Base-Backbone interact. energy: -1.560 local terms energy: -143.289134 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -42.301 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -459.819224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.819224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.819224 (E_RNA) where: Base-Base interactions energy: -307.652 where: short stacking energy: -145.506 Base-Backbone interact. energy: 0.524 local terms energy: -152.691616 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -423.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.862115 (E_RNA) where: Base-Base interactions energy: -283.379 where: short stacking energy: -134.595 Base-Backbone interact. energy: -1.784 local terms energy: -138.698466 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.806 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -395.362133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.362133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.362133 (E_RNA) where: Base-Base interactions energy: -270.461 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.604 local terms energy: -124.297356 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -32.543 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -331.547118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.547118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547118 (E_RNA) where: Base-Base interactions energy: -211.308 where: short stacking energy: -102.935 Base-Backbone interact. energy: -0.407 local terms energy: -119.831637 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -325.821176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.821176 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.310 local terms energy: -114.413750 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -227.132557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.132557 (E_RNA) where: Base-Base interactions energy: -121.731 where: short stacking energy: -77.190 Base-Backbone interact. energy: 1.117 local terms energy: -106.517807 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -16.041 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -216.413702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.413702 (E_RNA) where: Base-Base interactions energy: -121.525 where: short stacking energy: -71.906 Base-Backbone interact. energy: 1.443 local terms energy: -96.331227 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -133.634082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.634082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.634082 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.405 local terms energy: -80.960466 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -2.768 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -146.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.726097 (E_RNA) where: Base-Base interactions energy: -73.893 where: short stacking energy: -56.799 Base-Backbone interact. energy: 1.227 local terms energy: -74.060171 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: 0.351 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -460.714876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.714876 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -146.895 Base-Backbone interact. energy: -1.275 local terms energy: -150.254645 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -459.161881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.161881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.161881 (E_RNA) where: Base-Base interactions energy: -309.693 where: short stacking energy: -146.608 Base-Backbone interact. energy: -2.602 local terms energy: -146.866524 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -419.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.448589 (E_RNA) where: Base-Base interactions energy: -284.200 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.227 local terms energy: -135.021636 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -43.185 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: 73 Temperature: 1.050000 Total energy: -402.654770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.654770 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.661 local terms energy: -127.649135 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -35.619 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -348.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.861594 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.483 local terms energy: -119.775188 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -309.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254896 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.205 local terms energy: -97.068543 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -23.284 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -254.851233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.851233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.851233 (E_RNA) where: Base-Base interactions energy: -159.119 where: short stacking energy: -82.711 Base-Backbone interact. energy: 3.966 local terms energy: -99.697876 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -15.386 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -154.884795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.884795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.884795 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -50.939 Base-Backbone interact. energy: 0.237 local terms energy: -97.070471 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -11.122 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -232.510389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.510389 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.463 local terms energy: -99.458797 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -142.064503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.064503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.064503 (E_RNA) where: Base-Base interactions energy: -71.276 where: short stacking energy: -60.262 Base-Backbone interact. energy: 0.948 local terms energy: -71.736216 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -8.084 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -460.539743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.539743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539743 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.296 local terms energy: -153.415373 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.250 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -461.922707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.922707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.922707 (E_RNA) where: Base-Base interactions energy: -312.120 where: short stacking energy: -142.263 Base-Backbone interact. energy: -1.982 local terms energy: -147.820836 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -422.308397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.308397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.308397 (E_RNA) where: Base-Base interactions energy: -277.010 where: short stacking energy: -135.112 Base-Backbone interact. energy: -2.004 local terms energy: -143.294306 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.099 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -408.021562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.021562 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.320 local terms energy: -124.698302 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -38.525 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -347.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.420989 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.052 local terms energy: -114.492456 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -20.904 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -328.894855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.894855 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -109.710 Base-Backbone interact. energy: 1.657 local terms energy: -115.059976 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -30.325 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -273.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841888 (E_RNA) where: Base-Base interactions energy: -164.475 where: short stacking energy: -79.156 Base-Backbone interact. energy: -1.071 local terms energy: -108.295816 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -149.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.837594 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.654 local terms energy: -86.392007 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -6.377 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -205.024855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.024855 (E_RNA) where: Base-Base interactions energy: -113.977 where: short stacking energy: -62.393 Base-Backbone interact. energy: 2.243 local terms energy: -93.291228 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -17.683 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -128.957824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.957824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.957824 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.100 local terms energy: -79.779853 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -12.330 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -456.100549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.100549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.100549 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -144.757 Base-Backbone interact. energy: -3.092 local terms energy: -146.165267 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -458.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462591 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -157.370 Base-Backbone interact. energy: -1.901 local terms energy: -143.528880 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.930 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -398.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.231659 (E_RNA) where: Base-Base interactions energy: -267.173 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.588 local terms energy: -130.470665 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -32.447 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -378.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841507 (E_RNA) where: Base-Base interactions energy: -248.204 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.737 local terms energy: -129.900211 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -337.925175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.925175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.925175 (E_RNA) where: Base-Base interactions energy: -217.970 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.053 local terms energy: -119.901943 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -335.441573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.441573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.441573 (E_RNA) where: Base-Base interactions energy: -221.299 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.542 local terms energy: -113.600212 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -270.890503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.890503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.890503 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.764 local terms energy: -103.245193 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -11.761 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -235.502927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.502927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.502927 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.074 local terms energy: -116.874236 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -141.957182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.957182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.957182 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.499 local terms energy: -69.299133 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -129.672841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.672841 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -44.577 Base-Backbone interact. energy: 0.746 local terms energy: -85.841384 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: 1.233 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -450.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.851972 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.099 local terms energy: -144.628100 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.329 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: 76 Temperature: 0.950000 Total energy: -458.404751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.404751 (E_RNA) where: Base-Base interactions energy: -304.252 where: short stacking energy: -150.301 Base-Backbone interact. energy: -1.112 local terms energy: -153.041219 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -404.455933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.455933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.455933 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -130.528 Base-Backbone interact. energy: -1.303 local terms energy: -136.545226 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -37.935 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -382.019684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019684 (E_RNA) where: Base-Base interactions energy: -261.625 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.618 local terms energy: -119.776669 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -337.368127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368127 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -102.585 Base-Backbone interact. energy: -0.022 local terms energy: -116.956087 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -291.819095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.819095 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.900 local terms energy: -113.690685 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -23.899 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -240.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432582 (E_RNA) where: Base-Base interactions energy: -143.824 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.465 local terms energy: -96.143645 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -14.854 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: 76 Temperature: 1.250000 Total energy: -275.113109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.113109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.113109 (E_RNA) where: Base-Base interactions energy: -178.790 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.964 local terms energy: -95.359004 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -17.010 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -145.652881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.652881 (E_RNA) where: Base-Base interactions energy: -53.687 where: short stacking energy: -32.311 Base-Backbone interact. energy: -1.881 local terms energy: -90.084652 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -127.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.203654 (E_RNA) where: Base-Base interactions energy: -57.237 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.424 local terms energy: -69.542018 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -466.465007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.465007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.465007 (E_RNA) where: Base-Base interactions energy: -313.640 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.882 local terms energy: -151.943345 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -42.655 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -417.266974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.266974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.266974 (E_RNA) where: Base-Base interactions energy: -274.823 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.723 local terms energy: -141.721199 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.237 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: 77 Temperature: 1.000000 Total energy: -444.358387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.358387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358387 (E_RNA) where: Base-Base interactions energy: -300.067 where: short stacking energy: -146.356 Base-Backbone interact. energy: -1.043 local terms energy: -143.247433 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -42.344 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -383.348460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348460 (E_RNA) where: Base-Base interactions energy: -257.355 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.740 local terms energy: -125.253179 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.185 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -332.467262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.467262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.467262 (E_RNA) where: Base-Base interactions energy: -221.579 where: short stacking energy: -103.413 Base-Backbone interact. energy: 1.377 local terms energy: -112.265542 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -22.779 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -297.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.854486 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.204 local terms energy: -120.424086 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -246.713891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.713891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.713891 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -82.006 Base-Backbone interact. energy: -1.782 local terms energy: -98.749981 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -159.005993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.005993 (E_RNA) where: Base-Base interactions energy: -75.636 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.504 local terms energy: -82.865602 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.145 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -202.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.546294 (E_RNA) where: Base-Base interactions energy: -105.176 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.446 local terms energy: -96.924014 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -6.628 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -139.729439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.729439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.729439 (E_RNA) where: Base-Base interactions energy: -64.904 where: short stacking energy: -53.180 Base-Backbone interact. energy: -0.731 local terms energy: -74.094189 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -456.794625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.794625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.794625 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -139.236 Base-Backbone interact. energy: 0.831 local terms energy: -149.429488 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.910 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -428.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888527 (E_RNA) where: Base-Base interactions energy: -286.221 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.451 local terms energy: -142.216283 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -442.225439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.225439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.225439 (E_RNA) where: Base-Base interactions energy: -301.125 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.635 local terms energy: -140.465494 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.576 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -387.557245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.557245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557245 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.196 local terms energy: -126.810186 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.865 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -327.549333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.549333 (E_RNA) where: Base-Base interactions energy: -207.641 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.338 local terms energy: -119.571183 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -24.716 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -272.797951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.797951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.797951 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.068 local terms energy: -121.086437 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -234.005961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.005961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.005961 (E_RNA) where: Base-Base interactions energy: -132.309 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.348 local terms energy: -101.349216 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -14.962 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -180.074061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.074061 (E_RNA) where: Base-Base interactions energy: -89.165 where: short stacking energy: -58.569 Base-Backbone interact. energy: -1.720 local terms energy: -89.189351 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -190.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.861543 (E_RNA) where: Base-Base interactions energy: -108.289 where: short stacking energy: -46.735 Base-Backbone interact. energy: 0.155 local terms energy: -82.727303 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -129.302743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.302743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.302743 (E_RNA) where: Base-Base interactions energy: -51.379 where: short stacking energy: -45.118 Base-Backbone interact. energy: -0.435 local terms energy: -77.489186 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -457.514388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514388 (E_RNA) where: Base-Base interactions energy: -308.183 where: short stacking energy: -142.323 Base-Backbone interact. energy: -2.166 local terms energy: -147.165451 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -41.512 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -451.478532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478532 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.570 local terms energy: -146.864899 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -44.831 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -406.096094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.096094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.096094 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -128.818 Base-Backbone interact. energy: -3.446 local terms energy: -129.205862 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -405.459011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.459011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.459011 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -131.597 Base-Backbone interact. energy: -1.987 local terms energy: -118.880307 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -320.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.083118 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.193 local terms energy: -122.662001 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -24.026 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -260.019137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019137 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.092 local terms energy: -106.515644 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -239.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.591174 (E_RNA) where: Base-Base interactions energy: -145.219 where: short stacking energy: -73.355 Base-Backbone interact. energy: 0.773 local terms energy: -95.144625 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -11.825 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -207.867834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.867834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.867834 (E_RNA) where: Base-Base interactions energy: -105.182 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.223 local terms energy: -102.463095 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -137.860660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.860660 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.587 local terms energy: -85.428688 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -140.359751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.359751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.359751 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -36.608 Base-Backbone interact. energy: -1.125 local terms energy: -94.522607 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -468.938241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.938241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938241 (E_RNA) where: Base-Base interactions energy: -320.568 where: short stacking energy: -156.057 Base-Backbone interact. energy: -1.693 local terms energy: -146.677104 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -455.029634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.029634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.029634 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -140.703 Base-Backbone interact. energy: -2.297 local terms energy: -142.999375 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -420.791068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.791068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.791068 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.045 local terms energy: -149.198589 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.988 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -405.935919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.935919 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.709 local terms energy: -133.656120 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -328.875369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875369 (E_RNA) where: Base-Base interactions energy: -201.702 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.160 local terms energy: -127.013524 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -253.059091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.059091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.059091 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.325 local terms energy: -105.786080 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -248.515856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.515856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.515856 (E_RNA) where: Base-Base interactions energy: -132.601 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.308 local terms energy: -115.607662 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -239.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.202321 (E_RNA) where: Base-Base interactions energy: -141.754 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.833 local terms energy: -96.615228 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -175.107314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.107314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.107314 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -54.652 Base-Backbone interact. energy: -1.179 local terms energy: -102.947451 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -19.269 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -140.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.992490 (E_RNA) where: Base-Base interactions energy: -65.028 where: short stacking energy: -47.529 Base-Backbone interact. energy: 3.348 local terms energy: -79.312277 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -10.021 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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -465.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.351701 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -143.419 Base-Backbone interact. energy: -1.695 local terms energy: -156.115807 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -45.287 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -452.489070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.489070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.489070 (E_RNA) where: Base-Base interactions energy: -304.193 where: short stacking energy: -145.644 Base-Backbone interact. energy: -1.968 local terms energy: -146.328151 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -414.908050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.908050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.908050 (E_RNA) where: Base-Base interactions energy: -271.496 where: short stacking energy: -132.167 Base-Backbone interact. energy: -2.115 local terms energy: -141.296551 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -37.461 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -424.946845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.946845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.946845 (E_RNA) where: Base-Base interactions energy: -281.401 where: short stacking energy: -136.231 Base-Backbone interact. energy: -1.268 local terms energy: -142.277877 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -342.184155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.184155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184155 (E_RNA) where: Base-Base interactions energy: -223.509 where: short stacking energy: -102.238 Base-Backbone interact. energy: -1.210 local terms energy: -117.465518 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -237.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.171534 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -77.519 Base-Backbone interact. energy: -0.424 local terms energy: -106.544118 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -17.145 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: 81 Temperature: 1.200000 Total energy: -204.891034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.891034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.891034 (E_RNA) where: Base-Base interactions energy: -107.363 where: short stacking energy: -68.449 Base-Backbone interact. energy: -1.442 local terms energy: -96.086275 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -241.696075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.696075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.696075 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -76.210 Base-Backbone interact. energy: -0.860 local terms energy: -96.670825 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -6.795 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -142.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.826179 (E_RNA) where: Base-Base interactions energy: -64.331 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.322 local terms energy: -78.173570 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -8.649 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -132.781191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.781191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.781191 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -42.624 Base-Backbone interact. energy: 0.910 local terms energy: -75.920749 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -10.013 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: 82 Temperature: 0.900000 Total energy: -464.196258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196258 (E_RNA) where: Base-Base interactions energy: -313.425 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.804 local terms energy: -149.967562 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -454.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.599737 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -145.011 Base-Backbone interact. energy: -1.484 local terms energy: -145.451414 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -46.125 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -419.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.389565 (E_RNA) where: Base-Base interactions energy: -274.462 where: short stacking energy: -123.905 Base-Backbone interact. energy: -1.056 local terms energy: -143.871248 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -386.861912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.861912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.861912 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.429 local terms energy: -134.578337 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.132 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -356.629603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.629603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.629603 (E_RNA) where: Base-Base interactions energy: -232.171 where: short stacking energy: -116.830 Base-Backbone interact. energy: 1.420 local terms energy: -125.878733 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -232.885162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.885162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.885162 (E_RNA) where: Base-Base interactions energy: -128.390 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.386 local terms energy: -104.109153 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -232.337045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.337045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.337045 (E_RNA) where: Base-Base interactions energy: -130.158 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.691 local terms energy: -101.487696 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -154.862310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.862310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.862310 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -39.941 Base-Backbone interact. energy: 0.683 local terms energy: -88.866779 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -151.746009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.746009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.746009 (E_RNA) where: Base-Base interactions energy: -58.479 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.802 local terms energy: -92.465269 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -10.006 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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -120.904285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.904285 (E_RNA) where: Base-Base interactions energy: -49.724 where: short stacking energy: -49.724 Base-Backbone interact. energy: 0.543 local terms energy: -71.723371 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -2.926 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -459.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.037316 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.375 local terms energy: -150.570576 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -448.941221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941221 (E_RNA) where: Base-Base interactions energy: -293.710 where: short stacking energy: -133.654 Base-Backbone interact. energy: -1.441 local terms energy: -153.789967 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -429.847559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.847559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.847559 (E_RNA) where: Base-Base interactions energy: -282.333 where: short stacking energy: -142.483 Base-Backbone interact. energy: -1.636 local terms energy: -145.878272 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.432 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -383.962926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.962926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.962926 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.953 local terms energy: -128.502502 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -35.545 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -328.648896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648896 (E_RNA) where: Base-Base interactions energy: -223.201 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.040 local terms energy: -105.407703 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -21.647 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -233.845148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.845148 (E_RNA) where: Base-Base interactions energy: -124.412 where: short stacking energy: -69.914 Base-Backbone interact. energy: -2.215 local terms energy: -107.217363 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -13.874 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -235.518593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.518593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.518593 (E_RNA) where: Base-Base interactions energy: -139.823 where: short stacking energy: -85.260 Base-Backbone interact. energy: 0.998 local terms energy: -96.693516 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -5.308 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -146.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.026904 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -44.092 Base-Backbone interact. energy: -1.730 local terms energy: -100.204306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -143.111617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.111617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.111617 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -41.320 Base-Backbone interact. energy: -1.313 local terms energy: -81.567236 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -0.139 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -115.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.857322 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.126 local terms energy: -74.152320 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: 1.629 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: 84 Temperature: 0.900000 Total energy: -459.837568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.837568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.837568 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -143.395 Base-Backbone interact. energy: -1.266 local terms energy: -147.295790 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.527 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -442.796594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.796594 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -131.248 Base-Backbone interact. energy: -2.535 local terms energy: -146.297543 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -40.170 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -430.067336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.067336 (E_RNA) where: Base-Base interactions energy: -291.719 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.966 local terms energy: -137.381937 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.282 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -389.777421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777421 (E_RNA) where: Base-Base interactions energy: -254.124 where: short stacking energy: -111.991 Base-Backbone interact. energy: -2.095 local terms energy: -133.558305 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -347.347631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.347631 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.111 local terms energy: -118.345415 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -236.162579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.162579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.162579 (E_RNA) where: Base-Base interactions energy: -132.667 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.998 local terms energy: -102.498287 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -239.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.628560 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.533 local terms energy: -102.526084 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -9.889 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -164.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.335949 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.038 local terms energy: -93.452991 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -12.041 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -156.381954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.381954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.381954 (E_RNA) where: Base-Base interactions energy: -78.701 where: short stacking energy: -39.421 Base-Backbone interact. energy: 0.266 local terms energy: -77.946974 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -136.343532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.343532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.343532 (E_RNA) where: Base-Base interactions energy: -64.990 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.637 local terms energy: -70.716805 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -468.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064349 (E_RNA) where: Base-Base interactions energy: -315.500 where: short stacking energy: -141.787 Base-Backbone interact. energy: -2.782 local terms energy: -149.781588 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -46.924 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -444.322686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.322686 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.612 local terms energy: -142.666858 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.207 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: 85 Temperature: 1.000000 Total energy: -446.879438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879438 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -139.250 Base-Backbone interact. energy: -1.741 local terms energy: -139.974824 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -397.748451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748451 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.227 local terms energy: -132.758462 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -34.963 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -350.252253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.252253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.252253 (E_RNA) where: Base-Base interactions energy: -211.875 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.318 local terms energy: -138.058664 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -245.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.675377 (E_RNA) where: Base-Base interactions energy: -140.960 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.423 local terms energy: -104.292480 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -15.944 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -192.474472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.474472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.474472 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.753 local terms energy: -99.232710 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -165.659187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.659187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.659187 (E_RNA) where: Base-Base interactions energy: -77.730 where: short stacking energy: -50.670 Base-Backbone interact. energy: 3.058 local terms energy: -90.987484 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -136.301861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.301861 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -37.089 Base-Backbone interact. energy: 1.280 local terms energy: -86.832590 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -144.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.257242 (E_RNA) where: Base-Base interactions energy: -49.188 where: short stacking energy: -44.388 Base-Backbone interact. energy: 1.367 local terms energy: -96.436097 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -3.842 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -461.980555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.980555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.980555 (E_RNA) where: Base-Base interactions energy: -308.612 where: short stacking energy: -144.673 Base-Backbone interact. energy: -2.405 local terms energy: -150.963037 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -43.497 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -445.071329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.071329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.071329 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.345 local terms energy: -147.859837 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -442.028806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028806 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -137.232 Base-Backbone interact. energy: -2.228 local terms energy: -139.818922 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.538 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -400.487123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.487123 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.806 local terms energy: -125.677838 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -28.542 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -333.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384195 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.808 local terms energy: -114.156203 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.146 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -256.435075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.435075 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.016 local terms energy: -107.745132 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -17.855 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -196.683676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.683676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.683676 (E_RNA) where: Base-Base interactions energy: -104.639 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.646 local terms energy: -91.399386 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.227 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -154.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.359025 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.531 local terms energy: -99.012935 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -162.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.199161 (E_RNA) where: Base-Base interactions energy: -74.297 where: short stacking energy: -32.119 Base-Backbone interact. energy: 1.744 local terms energy: -89.645913 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -1.752 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -131.429683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.429683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.429683 (E_RNA) where: Base-Base interactions energy: -46.836 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.372 local terms energy: -84.222306 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -461.608976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608976 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -143.700 Base-Backbone interact. energy: -2.492 local terms energy: -151.001385 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -459.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361685 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.847 local terms energy: -145.109957 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -437.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.341524 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -136.340 Base-Backbone interact. energy: -1.635 local terms energy: -139.237433 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -376.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.830610 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -116.918 Base-Backbone interact. energy: -1.301 local terms energy: -126.390058 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -31.716 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -344.234773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.234773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.234773 (E_RNA) where: Base-Base interactions energy: -216.882 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.078 local terms energy: -127.275295 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -31.427 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -299.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.429169 (E_RNA) where: Base-Base interactions energy: -183.575 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.692 local terms energy: -115.162180 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -200.931199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.931199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.931199 (E_RNA) where: Base-Base interactions energy: -109.414 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.051 local terms energy: -91.466203 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -154.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.117179 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -60.218 Base-Backbone interact. energy: 0.172 local terms energy: -89.673031 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -11.010 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -147.286901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.286901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.286901 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -66.409 Base-Backbone interact. energy: 1.473 local terms energy: -81.032208 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -139.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.585069 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.323 local terms energy: -88.325741 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -470.775137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.775137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775137 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.050 local terms energy: -151.093507 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -461.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645468 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -144.773 Base-Backbone interact. energy: -2.537 local terms energy: -146.771582 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.807 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -462.471117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.471117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471117 (E_RNA) where: Base-Base interactions energy: -311.487 where: short stacking energy: -147.445 Base-Backbone interact. energy: -1.015 local terms energy: -149.969623 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.834 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -395.730330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730330 (E_RNA) where: Base-Base interactions energy: -272.230 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.511 local terms energy: -122.988925 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -317.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.577736 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.220 local terms energy: -119.791330 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -317.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.144333 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -92.542 Base-Backbone interact. energy: 1.611 local terms energy: -116.733809 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -273.488663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488663 (E_RNA) where: Base-Base interactions energy: -163.205 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.426 local terms energy: -109.857104 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -21.609 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -159.084310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.084310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.084310 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.905 local terms energy: -82.216015 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -11.670 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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -150.730329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.730329 (E_RNA) where: Base-Base interactions energy: -60.353 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.100 local terms energy: -90.277662 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -8.797 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -123.142121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.142121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142121 (E_RNA) where: Base-Base interactions energy: -45.186 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.542 local terms energy: -77.413327 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -457.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492278 (E_RNA) where: Base-Base interactions energy: -303.414 where: short stacking energy: -140.232 Base-Backbone interact. energy: -1.760 local terms energy: -152.318131 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.444 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -446.301785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.301785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.301785 (E_RNA) where: Base-Base interactions energy: -291.827 where: short stacking energy: -131.778 Base-Backbone interact. energy: 0.549 local terms energy: -155.023134 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -442.486093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.486093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486093 (E_RNA) where: Base-Base interactions energy: -296.391 where: short stacking energy: -131.983 Base-Backbone interact. energy: -3.970 local terms energy: -142.124611 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -40.370 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -397.476366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.476366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476366 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.031 local terms energy: -135.119238 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.674 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: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -310.143087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143087 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -113.170 Base-Backbone interact. energy: -1.132 local terms energy: -108.235544 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -307.791110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.791110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.791110 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -83.600 Base-Backbone interact. energy: 0.009 local terms energy: -123.841144 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -313.797260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797260 (E_RNA) where: Base-Base interactions energy: -195.716 where: short stacking energy: -97.928 Base-Backbone interact. energy: -1.325 local terms energy: -116.756301 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -22.319 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: 89 Temperature: 1.250000 Total energy: -153.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.465151 (E_RNA) where: Base-Base interactions energy: -64.550 where: short stacking energy: -58.591 Base-Backbone interact. energy: 1.004 local terms energy: -89.918773 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -136.334140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.334140 (E_RNA) where: Base-Base interactions energy: -55.480 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.168 local terms energy: -80.686541 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -131.648596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.648596 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -46.505 Base-Backbone interact. energy: 1.237 local terms energy: -86.453647 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -3.607 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -461.895554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.895554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.895554 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.625 local terms energy: -148.541172 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -448.717225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.717225 (E_RNA) where: Base-Base interactions energy: -299.932 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.092 local terms energy: -148.693350 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -41.872 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -432.134851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.134851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.134851 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.386 local terms energy: -129.816456 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.246 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -400.052518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.052518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052518 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -136.459 Base-Backbone interact. energy: -1.598 local terms energy: -128.815121 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -320.805464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.805464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.805464 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -103.035 Base-Backbone interact. energy: 0.371 local terms energy: -116.504390 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -25.986 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -321.604283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.604283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.604283 (E_RNA) where: Base-Base interactions energy: -198.355 where: short stacking energy: -107.324 Base-Backbone interact. energy: 0.219 local terms energy: -123.468177 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -306.682807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.682807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.682807 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.735 local terms energy: -110.412887 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -21.168 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -158.604713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.604713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.604713 (E_RNA) where: Base-Base interactions energy: -66.398 where: short stacking energy: -43.086 Base-Backbone interact. energy: -0.655 local terms energy: -91.552004 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -8.490 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -155.732694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.732694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.732694 (E_RNA) where: Base-Base interactions energy: -63.342 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.255 local terms energy: -92.136054 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -5.134 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -120.302975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.302975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.302975 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.470 local terms energy: -73.510242 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 6.809 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -456.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.242338 (E_RNA) where: Base-Base interactions energy: -310.240 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.504 local terms energy: -145.498698 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -42.711 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -447.480724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.480724 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.468 local terms energy: -142.238649 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -442.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822120 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -135.408 Base-Backbone interact. energy: -1.363 local terms energy: -129.549163 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.834 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -410.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.848669 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -131.180 Base-Backbone interact. energy: -0.303 local terms energy: -129.009046 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -313.317370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.317370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.317370 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.208 local terms energy: -120.605094 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.281 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -322.601987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.601987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601987 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -98.348 Base-Backbone interact. energy: -0.933 local terms energy: -120.594652 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -21.386 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -311.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.374416 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.574 local terms energy: -121.454834 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -145.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.889117 (E_RNA) where: Base-Base interactions energy: -55.147 where: short stacking energy: -49.481 Base-Backbone interact. energy: 0.028 local terms energy: -90.770252 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -146.425705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.425705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.425705 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.127 local terms energy: -87.615565 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -9.125 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -129.001840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.001840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.001840 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.175 local terms energy: -80.986450 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -3.566 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -459.439707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439707 (E_RNA) where: Base-Base interactions energy: -314.641 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.405 local terms energy: -144.393774 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -42.576 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -452.101662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.101662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.101662 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -138.856 Base-Backbone interact. energy: -1.325 local terms energy: -142.470163 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.483 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -430.847833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.847833 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.449 local terms energy: -137.300925 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.438 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -411.123792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.123792 (E_RNA) where: Base-Base interactions energy: -272.625 where: short stacking energy: -128.061 Base-Backbone interact. energy: 0.006 local terms energy: -138.504276 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -330.684636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.684636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.684636 (E_RNA) where: Base-Base interactions energy: -207.154 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.073 local terms energy: -123.458494 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.697 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: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -289.430069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.430069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.430069 (E_RNA) where: Base-Base interactions energy: -179.024 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.406 local terms energy: -109.999223 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -18.417 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -311.045508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.045508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.045508 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.477 local terms energy: -102.861424 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -150.207346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.207346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.207346 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -46.000 Base-Backbone interact. energy: 0.299 local terms energy: -92.046731 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -143.388741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.388741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.388741 (E_RNA) where: Base-Base interactions energy: -41.561 where: short stacking energy: -41.561 Base-Backbone interact. energy: -0.362 local terms energy: -101.466080 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -135.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.734379 (E_RNA) where: Base-Base interactions energy: -56.223 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.197 local terms energy: -79.314478 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -3.156 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -458.691694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.691694 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.275 local terms energy: -145.529027 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -45.741 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: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -451.493780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.493780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.493780 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.877 local terms energy: -141.821702 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.284 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -440.580391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.580391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.580391 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.656 local terms energy: -146.865898 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -41.324 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: 93 Temperature: 1.050000 Total energy: -400.338617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.338617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.338617 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.092 local terms energy: -137.136930 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.073 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -350.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.666933 (E_RNA) where: Base-Base interactions energy: -218.628 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.764 local terms energy: -131.275454 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -35.133 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -307.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.262893 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.776 local terms energy: -102.768769 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -274.336712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.336712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.336712 (E_RNA) where: Base-Base interactions energy: -165.028 where: short stacking energy: -89.087 Base-Backbone interact. energy: -1.280 local terms energy: -108.028928 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -21.085 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -150.902001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.902001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.902001 (E_RNA) where: Base-Base interactions energy: -62.350 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.195 local terms energy: -88.356080 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -143.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.424947 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -54.590 Base-Backbone interact. energy: -1.138 local terms energy: -85.630600 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -134.180331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.180331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.180331 (E_RNA) where: Base-Base interactions energy: -45.035 where: short stacking energy: -44.290 Base-Backbone interact. energy: 3.276 local terms energy: -92.421220 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -7.200 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -472.441371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.441371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.441371 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -151.879 Base-Backbone interact. energy: -1.586 local terms energy: -156.175703 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -456.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.570512 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -139.788 Base-Backbone interact. energy: -1.553 local terms energy: -156.557686 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -42.135 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -454.423390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.423390 (E_RNA) where: Base-Base interactions energy: -302.700 where: short stacking energy: -131.143 Base-Backbone interact. energy: -1.254 local terms energy: -150.468933 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -405.081018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.081018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.081018 (E_RNA) where: Base-Base interactions energy: -280.172 where: short stacking energy: -121.949 Base-Backbone interact. energy: -1.053 local terms energy: -123.855929 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -36.622 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -334.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.968851 (E_RNA) where: Base-Base interactions energy: -204.075 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.348 local terms energy: -130.545473 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -26.510 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -339.540986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.540986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.540986 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -96.992 Base-Backbone interact. energy: -1.799 local terms energy: -108.454196 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -24.715 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -234.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.873468 (E_RNA) where: Base-Base interactions energy: -136.326 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.915 local terms energy: -97.633102 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -15.516 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -166.497258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.497258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.497258 (E_RNA) where: Base-Base interactions energy: -73.127 where: short stacking energy: -53.899 Base-Backbone interact. energy: -0.514 local terms energy: -92.855897 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -9.923 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -147.972014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.972014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.972014 (E_RNA) where: Base-Base interactions energy: -65.775 where: short stacking energy: -56.630 Base-Backbone interact. energy: 2.275 local terms energy: -84.471773 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -2.890 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: 94 Temperature: 1.350000 Total energy: -130.939780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.939780 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.352 local terms energy: -82.530529 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -0.028 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -463.779122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.779122 (E_RNA) where: Base-Base interactions energy: -305.603 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.912 local terms energy: -157.264117 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.749 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -448.890193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.890193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890193 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.243 local terms energy: -158.047016 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.670 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -438.854304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.854304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.854304 (E_RNA) where: Base-Base interactions energy: -294.755 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.757 local terms energy: -143.342495 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -405.748251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.748251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.748251 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -118.848 Base-Backbone interact. energy: -2.723 local terms energy: -136.454504 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -35.338 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -343.962314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.962314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.962314 (E_RNA) where: Base-Base interactions energy: -214.356 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.447 local terms energy: -129.159058 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -328.164313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.164313 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.422 local terms energy: -112.251789 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -26.116 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -238.228098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.228098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.228098 (E_RNA) where: Base-Base interactions energy: -136.737 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.273 local terms energy: -101.217611 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -10.456 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -197.498677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.498677 (E_RNA) where: Base-Base interactions energy: -118.155 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.229 local terms energy: -79.115300 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -6.900 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -135.267372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.267372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.267372 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -42.646 Base-Backbone interact. energy: -1.281 local terms energy: -82.709544 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -132.988911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.988911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.988911 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -46.574 Base-Backbone interact. energy: -1.010 local terms energy: -85.405246 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -457.500441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.500441 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -143.786 Base-Backbone interact. energy: -1.714 local terms energy: -144.151793 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -458.693929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.693929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.693929 (E_RNA) where: Base-Base interactions energy: -307.167 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.985 local terms energy: -149.542153 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -45.977 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -443.944000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.944000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.944000 (E_RNA) where: Base-Base interactions energy: -304.520 where: short stacking energy: -137.788 Base-Backbone interact. energy: -1.557 local terms energy: -137.866796 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -41.629 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -393.137778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137778 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.090 local terms energy: -127.149581 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -355.694600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.694600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.694600 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -97.704 Base-Backbone interact. energy: -0.299 local terms energy: -123.662819 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -328.686450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.686450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686450 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.280 local terms energy: -126.443533 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -237.642552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.642552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.642552 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -78.788 Base-Backbone interact. energy: 0.477 local terms energy: -113.301550 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -163.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.063891 (E_RNA) where: Base-Base interactions energy: -76.265 where: short stacking energy: -47.137 Base-Backbone interact. energy: 0.659 local terms energy: -87.457986 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -152.472538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.472538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.472538 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.221 local terms energy: -83.337605 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -6.608 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -149.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131737 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.030 local terms energy: -95.316356 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -462.021588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021588 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -140.936 Base-Backbone interact. energy: -2.230 local terms energy: -153.342651 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.617 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -450.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497186 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.955 local terms energy: -149.880672 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -41.796 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -452.558008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.558008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.558008 (E_RNA) where: Base-Base interactions energy: -309.088 where: short stacking energy: -140.858 Base-Backbone interact. energy: -1.638 local terms energy: -141.832121 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.225 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -392.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.138851 (E_RNA) where: Base-Base interactions energy: -266.757 where: short stacking energy: -116.324 Base-Backbone interact. energy: -1.531 local terms energy: -123.851320 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -348.703447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.703447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.703447 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.138 local terms energy: -123.674965 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -249.972546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.972546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.972546 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.201 local terms energy: -105.935898 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -23.244 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -284.466624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.466624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.466624 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -81.074 Base-Backbone interact. energy: 2.427 local terms energy: -117.460009 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -24.369 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -144.420217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.420217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.420217 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -40.442 Base-Backbone interact. energy: -0.689 local terms energy: -91.763727 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: 3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -150.462167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.462167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.462167 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -48.892 Base-Backbone interact. energy: -0.602 local terms energy: -81.045773 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -15.812 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -158.139225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.139225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.139225 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -46.059 Base-Backbone interact. energy: 1.737 local terms energy: -82.540230 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -12.276 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -464.319461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.319461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.319461 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -142.013 Base-Backbone interact. energy: -2.378 local terms energy: -148.236590 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -422.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.621607 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -129.751 Base-Backbone interact. energy: -1.091 local terms energy: -140.728671 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -444.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861499 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.751 local terms energy: -138.349769 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.893 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -385.786554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.786554 (E_RNA) where: Base-Base interactions energy: -258.467 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.963 local terms energy: -126.355987 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -363.715939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.715939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.715939 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.363 local terms energy: -129.658004 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -266.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.762935 (E_RNA) where: Base-Base interactions energy: -167.324 where: short stacking energy: -75.661 Base-Backbone interact. energy: 0.320 local terms energy: -99.758208 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -13.407 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: 98 Temperature: 1.200000 Total energy: -298.805461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.805461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.805461 (E_RNA) where: Base-Base interactions energy: -189.476 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.323 local terms energy: -109.006011 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -19.374 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -187.103662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103662 (E_RNA) where: Base-Base interactions energy: -95.664 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.473 local terms energy: -90.966095 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -144.035170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.035170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.035170 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.743 local terms energy: -78.911562 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.845240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.845240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.845240 (E_RNA) where: Base-Base interactions energy: -62.178 where: short stacking energy: -56.414 Base-Backbone interact. energy: 0.145 local terms energy: -81.812227 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -5.847 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -457.390129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.390129 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -145.430 Base-Backbone interact. energy: -1.293 local terms energy: -150.291619 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -45.077 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -463.306282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306282 (E_RNA) where: Base-Base interactions energy: -317.621 where: short stacking energy: -151.764 Base-Backbone interact. energy: -1.171 local terms energy: -144.514460 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -422.590323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.590323 (E_RNA) where: Base-Base interactions energy: -287.716 where: short stacking energy: -147.534 Base-Backbone interact. energy: 0.326 local terms energy: -135.199580 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -375.617421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617421 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.378 local terms energy: -107.909098 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -343.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.838181 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.023 local terms energy: -114.424880 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -317.048722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.048722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.048722 (E_RNA) where: Base-Base interactions energy: -198.885 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.026 local terms energy: -118.138076 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -27.363 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -292.937926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.937926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937926 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -86.807 Base-Backbone interact. energy: 0.588 local terms energy: -109.720201 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -16.621 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -195.798106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.798106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.798106 (E_RNA) where: Base-Base interactions energy: -117.727 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.427 local terms energy: -77.643321 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -8.880 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -135.364714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.364714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.364714 (E_RNA) where: Base-Base interactions energy: -69.807 where: short stacking energy: -40.095 Base-Backbone interact. energy: -0.531 local terms energy: -65.026252 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: 1.300 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -138.752014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.752014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.752014 (E_RNA) where: Base-Base interactions energy: -54.104 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.247 local terms energy: -84.401412 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -464.200257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.200257 (E_RNA) where: Base-Base interactions energy: -308.179 where: short stacking energy: -143.294 Base-Backbone interact. energy: -1.157 local terms energy: -154.864021 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -42.472 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -455.361823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361823 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -136.451 Base-Backbone interact. energy: -1.882 local terms energy: -144.677955 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -421.354515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.354515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.354515 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.950 local terms energy: -146.515494 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.987 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -386.480276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480276 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.321 local terms energy: -123.625129 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.425 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -342.850456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.850456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.850456 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.180 local terms energy: -123.051016 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -328.016475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.016475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.016475 (E_RNA) where: Base-Base interactions energy: -211.158 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.432 local terms energy: -116.426352 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -256.873258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873258 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -77.741 Base-Backbone interact. energy: -1.402 local terms energy: -118.739915 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -247.375756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.375756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.375756 (E_RNA) where: Base-Base interactions energy: -148.136 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.382 local terms energy: -98.857433 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -8.895 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -173.075491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.075491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.075491 (E_RNA) where: Base-Base interactions energy: -83.057 where: short stacking energy: -51.217 Base-Backbone interact. energy: 1.489 local terms energy: -91.507520 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -1.631 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -161.036699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.036699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.036699 (E_RNA) where: Base-Base interactions energy: -78.229 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.130 local terms energy: -82.677773 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -464.673200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.673200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673200 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.808 local terms energy: -148.048174 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -41.322 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -455.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.001911 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -128.097 Base-Backbone interact. energy: -2.655 local terms energy: -149.950982 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.516 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -430.168266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.168266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.168266 (E_RNA) where: Base-Base interactions energy: -288.791 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.900 local terms energy: -140.477246 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -43.640 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -404.767501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.767501 (E_RNA) where: Base-Base interactions energy: -277.571 where: short stacking energy: -126.648 Base-Backbone interact. energy: -1.942 local terms energy: -125.254484 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -328.840579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840579 (E_RNA) where: Base-Base interactions energy: -204.285 where: short stacking energy: -105.017 Base-Backbone interact. energy: 1.644 local terms energy: -126.199385 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -27.860 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: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -290.899178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.899178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.899178 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.367 local terms energy: -111.026256 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -237.375778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375778 (E_RNA) where: Base-Base interactions energy: -137.819 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.676 local terms energy: -98.880870 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -16.331 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -279.000753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.000753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000753 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -83.826 Base-Backbone interact. energy: 1.734 local terms energy: -94.513531 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -17.223 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: 101 Temperature: 1.300000 Total energy: -149.774226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.774226 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -52.738 Base-Backbone interact. energy: 0.263 local terms energy: -86.311944 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -2.574 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -152.186418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.186418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.186418 (E_RNA) where: Base-Base interactions energy: -66.890 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.738 local terms energy: -84.557855 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -464.367321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.367321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.367321 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -132.473 Base-Backbone interact. energy: -1.704 local terms energy: -152.185007 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.927 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -449.916121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.916121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.916121 (E_RNA) where: Base-Base interactions energy: -305.764 where: short stacking energy: -137.559 Base-Backbone interact. energy: -1.069 local terms energy: -143.083139 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -38.183 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -440.630243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.630243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630243 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.615 local terms energy: -149.915332 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -41.098 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -394.871911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.871911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.871911 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.453 local terms energy: -123.631677 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -34.213 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -315.926646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.926646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.926646 (E_RNA) where: Base-Base interactions energy: -198.438 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.551 local terms energy: -116.938407 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -28.403 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -283.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300493 (E_RNA) where: Base-Base interactions energy: -174.181 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.881 local terms energy: -108.239097 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.354 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -267.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834406 (E_RNA) where: Base-Base interactions energy: -161.699 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.565 local terms energy: -105.570460 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -229.287949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.287949 (E_RNA) where: Base-Base interactions energy: -126.935 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.080 local terms energy: -102.272268 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -10.571 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -143.571458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.571458 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.196 local terms energy: -88.919372 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -15.918 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -121.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135747 (E_RNA) where: Base-Base interactions energy: -52.585 where: short stacking energy: -42.987 Base-Backbone interact. energy: 0.755 local terms energy: -69.306449 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -6.113 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -451.121845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.121845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.121845 (E_RNA) where: Base-Base interactions energy: -297.114 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.185 local terms energy: -153.822806 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -46.044 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -458.960259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.960259 (E_RNA) where: Base-Base interactions energy: -302.310 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.895 local terms energy: -155.755493 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -441.619315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.619315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.619315 (E_RNA) where: Base-Base interactions energy: -296.035 where: short stacking energy: -130.506 Base-Backbone interact. energy: -2.932 local terms energy: -142.651438 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.068 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -408.507741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.507741 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -115.106 Base-Backbone interact. energy: -2.663 local terms energy: -132.922017 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -290.358006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.358006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.358006 (E_RNA) where: Base-Base interactions energy: -181.619 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.539 local terms energy: -109.278350 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -293.290183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.290183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.290183 (E_RNA) where: Base-Base interactions energy: -189.944 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.703 local terms energy: -102.644056 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -22.823 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -241.054238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.054238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.054238 (E_RNA) where: Base-Base interactions energy: -134.770 where: short stacking energy: -70.219 Base-Backbone interact. energy: -0.357 local terms energy: -105.927017 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -18.328 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -231.612144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612144 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.525 local terms energy: -85.884143 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -12.772 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -158.987905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.987905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.987905 (E_RNA) where: Base-Base interactions energy: -66.077 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.226 local terms energy: -92.685430 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -133.337852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.337852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.337852 (E_RNA) where: Base-Base interactions energy: -52.617 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.231 local terms energy: -80.489308 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -467.314105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.314105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.314105 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -140.486 Base-Backbone interact. energy: -3.383 local terms energy: -151.767632 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.386 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: 104 Temperature: 0.950000 Total energy: -453.072923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.072923 (E_RNA) where: Base-Base interactions energy: -307.551 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.506 local terms energy: -145.015823 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -418.604281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.604281 (E_RNA) where: Base-Base interactions energy: -280.915 where: short stacking energy: -131.500 Base-Backbone interact. energy: -1.866 local terms energy: -135.823367 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -423.303748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.303748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.303748 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -127.187 Base-Backbone interact. energy: -2.434 local terms energy: -143.835170 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.792 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -330.649182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.649182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.649182 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.285 local terms energy: -114.859441 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -28.563 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -290.344127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.344127 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.351 local terms energy: -120.022319 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -26.087 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -228.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.996651 (E_RNA) where: Base-Base interactions energy: -124.195 where: short stacking energy: -64.924 Base-Backbone interact. energy: -0.404 local terms energy: -104.397997 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -9.590 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -232.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779726 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.774 local terms energy: -95.672634 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -12.865 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -138.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.520910 (E_RNA) where: Base-Base interactions energy: -39.280 where: short stacking energy: -33.580 Base-Backbone interact. energy: 0.051 local terms energy: -99.291953 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -132.102938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.102938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.102938 (E_RNA) where: Base-Base interactions energy: -58.814 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.316 local terms energy: -72.972293 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -462.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.053129 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -139.367 Base-Backbone interact. energy: -1.527 local terms energy: -142.621255 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -452.096572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096572 (E_RNA) where: Base-Base interactions energy: -303.466 where: short stacking energy: -149.549 Base-Backbone interact. energy: -1.421 local terms energy: -147.210336 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -430.622696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.622696 (E_RNA) where: Base-Base interactions energy: -296.451 where: short stacking energy: -127.813 Base-Backbone interact. energy: -1.808 local terms energy: -132.363268 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.842 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -389.038112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.038112 (E_RNA) where: Base-Base interactions energy: -255.865 where: short stacking energy: -131.257 Base-Backbone interact. energy: 0.131 local terms energy: -133.304517 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -331.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423027 (E_RNA) where: Base-Base interactions energy: -217.744 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.324 local terms energy: -113.355275 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -27.583 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -307.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543945 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.814 local terms energy: -110.222555 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -26.596 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -244.100220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.100220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100220 (E_RNA) where: Base-Base interactions energy: -139.322 where: short stacking energy: -81.983 Base-Backbone interact. energy: 0.016 local terms energy: -104.793813 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -244.301094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.301094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.301094 (E_RNA) where: Base-Base interactions energy: -135.957 where: short stacking energy: -76.205 Base-Backbone interact. energy: -1.442 local terms energy: -106.902568 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -177.960545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.960545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.960545 (E_RNA) where: Base-Base interactions energy: -90.363 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.323 local terms energy: -87.275345 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -5.884 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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -185.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.215486 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -49.515 Base-Backbone interact. energy: 0.193 local terms energy: -77.670877 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -473.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.297801 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -139.096 Base-Backbone interact. energy: -2.856 local terms energy: -163.075145 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.438 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -458.758937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.758937 (E_RNA) where: Base-Base interactions energy: -312.409 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.828 local terms energy: -145.522537 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.507 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: 106 Temperature: 1.000000 Total energy: -453.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.246697 (E_RNA) where: Base-Base interactions energy: -305.564 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.878 local terms energy: -146.804405 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -41.462 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -386.031027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.031027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031027 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -121.486 Base-Backbone interact. energy: -1.002 local terms energy: -133.188054 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -33.604 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -348.484978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.484978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484978 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.121 local terms energy: -116.197029 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -26.355 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -283.686400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.686400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.686400 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.727 local terms energy: -113.157749 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -19.805 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -235.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.149466 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -58.722 Base-Backbone interact. energy: -1.175 local terms energy: -92.748690 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -9.772 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -212.335278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.335278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335278 (E_RNA) where: Base-Base interactions energy: -114.714 where: short stacking energy: -68.027 Base-Backbone interact. energy: 0.995 local terms energy: -98.616352 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.298 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -166.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.728504 (E_RNA) where: Base-Base interactions energy: -69.552 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.177 local terms energy: -97.000461 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -8.430 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: 106 Temperature: 1.350000 Total energy: -138.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.368060 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -22.291 Base-Backbone interact. energy: 1.109 local terms energy: -85.972151 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: 7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -468.238681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.238681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.238681 (E_RNA) where: Base-Base interactions energy: -319.008 where: short stacking energy: -146.034 Base-Backbone interact. energy: -1.918 local terms energy: -147.313131 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.530 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -456.787218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.787218 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -139.378 Base-Backbone interact. energy: -3.706 local terms energy: -141.967055 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -446.997355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.997355 (E_RNA) where: Base-Base interactions energy: -303.660 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.396 local terms energy: -142.941335 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -45.477 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -398.848641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.848641 (E_RNA) where: Base-Base interactions energy: -254.742 where: short stacking energy: -121.768 Base-Backbone interact. energy: -1.076 local terms energy: -143.030872 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -338.315882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.315882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.315882 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.340 local terms energy: -125.763702 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -299.210234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.210234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210234 (E_RNA) where: Base-Base interactions energy: -193.565 where: short stacking energy: -91.805 Base-Backbone interact. energy: 1.853 local terms energy: -107.498043 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -217.915640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915640 (E_RNA) where: Base-Base interactions energy: -128.616 where: short stacking energy: -62.819 Base-Backbone interact. energy: -1.403 local terms energy: -87.896568 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -205.723288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.723288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.723288 (E_RNA) where: Base-Base interactions energy: -114.688 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.121 local terms energy: -90.913566 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -137.280619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.280619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.280619 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -51.095 Base-Backbone interact. energy: -0.431 local terms energy: -80.523961 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -6.081 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: 107 Temperature: 1.350000 Total energy: -140.627401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.627401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.627401 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -37.872 Base-Backbone interact. energy: -1.207 local terms energy: -80.774919 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -456.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053818 (E_RNA) where: Base-Base interactions energy: -306.160 where: short stacking energy: -141.443 Base-Backbone interact. energy: -2.447 local terms energy: -147.447526 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.795 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -450.217084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.217084 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.680 local terms energy: -138.682044 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -37.880 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -439.027002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027002 (E_RNA) where: Base-Base interactions energy: -286.959 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.738 local terms energy: -151.329720 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -392.334123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334123 (E_RNA) where: Base-Base interactions energy: -265.991 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.045 local terms energy: -126.298546 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -348.728364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.728364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728364 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -118.223 Base-Backbone interact. energy: 0.185 local terms energy: -124.540130 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -311.787518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.787518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.787518 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -88.463 Base-Backbone interact. energy: 0.353 local terms energy: -113.091521 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -197.454615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.454615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.454615 (E_RNA) where: Base-Base interactions energy: -99.159 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.793 local terms energy: -97.501853 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -230.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.624674 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -79.153 Base-Backbone interact. energy: -0.412 local terms energy: -105.759689 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -14.328 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -136.556375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.556375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.556375 (E_RNA) where: Base-Base interactions energy: -53.493 where: short stacking energy: -50.951 Base-Backbone interact. energy: -0.668 local terms energy: -82.395308 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -141.488978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.488978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.488978 (E_RNA) where: Base-Base interactions energy: -51.468 where: short stacking energy: -44.648 Base-Backbone interact. energy: 0.010 local terms energy: -90.031470 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -13.177 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: 109 Temperature: 0.900000 Total energy: -454.528259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528259 (E_RNA) where: Base-Base interactions energy: -314.284 where: short stacking energy: -145.212 Base-Backbone interact. energy: -1.942 local terms energy: -138.301935 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -44.165 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -453.420865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.420865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.420865 (E_RNA) where: Base-Base interactions energy: -305.134 where: short stacking energy: -139.812 Base-Backbone interact. energy: -1.512 local terms energy: -146.774331 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -42.594 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -439.474123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.474123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.474123 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.903 local terms energy: -136.511803 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.444 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -349.737154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.737154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.737154 (E_RNA) where: Base-Base interactions energy: -219.878 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.243 local terms energy: -129.616259 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.063 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -380.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325938 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.679 local terms energy: -126.075931 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -33.314 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -354.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.984652 (E_RNA) where: Base-Base interactions energy: -239.017 where: short stacking energy: -101.889 Base-Backbone interact. energy: -1.309 local terms energy: -114.658486 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -198.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.980427 (E_RNA) where: Base-Base interactions energy: -111.519 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.932 local terms energy: -86.528590 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -221.653046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.653046 (E_RNA) where: Base-Base interactions energy: -118.611 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.529 local terms energy: -102.512811 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -139.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.468608 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -38.932 Base-Backbone interact. energy: -3.090 local terms energy: -85.577245 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -122.632816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.632816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.632816 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.571 local terms energy: -77.462055 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -462.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.453864 (E_RNA) where: Base-Base interactions energy: -307.401 where: short stacking energy: -136.453 Base-Backbone interact. energy: -2.063 local terms energy: -152.990083 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -44.369 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -459.686791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.686791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686791 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -150.498 Base-Backbone interact. energy: -2.855 local terms energy: -146.914569 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.015 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -431.688161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.688161 (E_RNA) where: Base-Base interactions energy: -305.254 where: short stacking energy: -127.775 Base-Backbone interact. energy: -2.102 local terms energy: -124.331993 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.658 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -353.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.901197 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.417 local terms energy: -117.287633 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -30.676 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -388.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.934948 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.242 local terms energy: -133.038832 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -373.316585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.316585 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -121.247 Base-Backbone interact. energy: -1.477 local terms energy: -121.008866 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -30.260 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -218.550698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.550698 (E_RNA) where: Base-Base interactions energy: -130.862 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.647 local terms energy: -87.042512 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -1.951 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -199.611835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.611835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.611835 (E_RNA) where: Base-Base interactions energy: -121.640 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.818 local terms energy: -77.153415 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.143 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -142.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.383567 (E_RNA) where: Base-Base interactions energy: -46.080 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.298 local terms energy: -96.005978 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -6.546 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: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -153.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.597090 (E_RNA) where: Base-Base interactions energy: -76.465 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.583 local terms energy: -76.548763 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -4.259 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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -458.353760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353760 (E_RNA) where: Base-Base interactions energy: -313.602 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.053 local terms energy: -144.699208 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.153 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -456.824077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.824077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824077 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.940 local terms energy: -146.868860 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -438.403112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.403112 (E_RNA) where: Base-Base interactions energy: -294.462 where: short stacking energy: -138.007 Base-Backbone interact. energy: -1.549 local terms energy: -142.391948 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.728 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -401.515489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.515489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.515489 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.570 local terms energy: -123.825302 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -21.619 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -347.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.503440 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.445 local terms energy: -120.233176 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.445 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -392.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308168 (E_RNA) where: Base-Base interactions energy: -257.310 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.658 local terms energy: -134.339615 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -216.543535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.543535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.543535 (E_RNA) where: Base-Base interactions energy: -122.359 where: short stacking energy: -67.940 Base-Backbone interact. energy: 1.229 local terms energy: -95.413426 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -9.462 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -202.818590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818590 (E_RNA) where: Base-Base interactions energy: -117.489 where: short stacking energy: -49.408 Base-Backbone interact. energy: 0.153 local terms energy: -85.482553 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -9.560 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -177.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.134014 (E_RNA) where: Base-Base interactions energy: -92.793 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.696 local terms energy: -83.644672 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.685885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.685885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.685885 (E_RNA) where: Base-Base interactions energy: -38.779 where: short stacking energy: -32.942 Base-Backbone interact. energy: -1.489 local terms energy: -83.417357 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -458.037006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.037006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.037006 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -141.182 Base-Backbone interact. energy: -1.192 local terms energy: -140.664635 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -45.207 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -457.631070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.631070 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -137.859 Base-Backbone interact. energy: 0.183 local terms energy: -151.433917 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -42.124 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -433.284660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.284660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.284660 (E_RNA) where: Base-Base interactions energy: -292.768 where: short stacking energy: -132.722 Base-Backbone interact. energy: -1.725 local terms energy: -138.791391 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.603 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -434.338304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338304 (E_RNA) where: Base-Base interactions energy: -305.699 where: short stacking energy: -127.186 Base-Backbone interact. energy: 0.229 local terms energy: -128.868522 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -416.712863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.712863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.712863 (E_RNA) where: Base-Base interactions energy: -273.970 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.734 local terms energy: -142.009092 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -39.837 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -320.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.801863 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.316 local terms energy: -128.897658 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -28.365 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -201.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.916174 (E_RNA) where: Base-Base interactions energy: -103.909 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.382 local terms energy: -97.625319 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -207.406447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.406447 (E_RNA) where: Base-Base interactions energy: -119.400 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.540 local terms energy: -87.466770 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -160.798347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.798347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.798347 (E_RNA) where: Base-Base interactions energy: -77.080 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.448 local terms energy: -83.270558 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -0.004 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -150.755760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.755760 (E_RNA) where: Base-Base interactions energy: -66.816 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.524 local terms energy: -83.415733 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -1.763 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -455.623691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.623691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.623691 (E_RNA) where: Base-Base interactions energy: -307.294 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.667 local terms energy: -147.663220 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -456.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.900062 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.961 local terms energy: -151.204603 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -44.797 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -435.314031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.314031 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.850 local terms energy: -146.463426 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -16.933 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -426.978004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978004 (E_RNA) where: Base-Base interactions energy: -296.220 where: short stacking energy: -116.326 Base-Backbone interact. energy: -1.905 local terms energy: -128.852194 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -32.480 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -410.727965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.727965 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -128.616 Base-Backbone interact. energy: -2.552 local terms energy: -124.828043 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -41.439 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -194.858278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.858278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858278 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -62.509 Base-Backbone interact. energy: 0.387 local terms energy: -96.245655 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -6.354 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -271.809469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.809469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.809469 (E_RNA) where: Base-Base interactions energy: -164.607 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.905 local terms energy: -106.296731 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -229.389877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389877 (E_RNA) where: Base-Base interactions energy: -137.371 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.395 local terms energy: -91.624491 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -137.113143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.113143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.113143 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -58.221 Base-Backbone interact. energy: -1.131 local terms energy: -76.583937 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -152.219740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.219740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.219740 (E_RNA) where: Base-Base interactions energy: -72.309 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.634 local terms energy: -79.276069 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 0.257 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -456.694315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694315 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.592 local terms energy: -145.337930 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.791 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: 114 Temperature: 0.950000 Total energy: -449.224866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.224866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224866 (E_RNA) where: Base-Base interactions energy: -300.037 where: short stacking energy: -142.414 Base-Backbone interact. energy: -2.262 local terms energy: -146.925061 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -446.908923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.908923 (E_RNA) where: Base-Base interactions energy: -295.463 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.886 local terms energy: -150.560131 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -42.501 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -431.237246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.237246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.237246 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.325 local terms energy: -133.702999 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -28.664 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -418.311892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.311892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.311892 (E_RNA) where: Base-Base interactions energy: -297.385 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.081 local terms energy: -120.845596 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -37.413 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -194.856348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.856348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.856348 (E_RNA) where: Base-Base interactions energy: -108.033 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.399 local terms energy: -86.424610 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.960 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -297.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.932321 (E_RNA) where: Base-Base interactions energy: -194.982 where: short stacking energy: -85.771 Base-Backbone interact. energy: 0.961 local terms energy: -103.910918 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -19.907 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -239.919964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.919964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919964 (E_RNA) where: Base-Base interactions energy: -130.440 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.665 local terms energy: -108.814887 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -138.717059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.717059 (E_RNA) where: Base-Base interactions energy: -56.826 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.534 local terms energy: -81.356406 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -2.507 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -154.695933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.695933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.695933 (E_RNA) where: Base-Base interactions energy: -81.384 where: short stacking energy: -48.134 Base-Backbone interact. energy: 2.381 local terms energy: -75.692650 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -452.167316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.167316 (E_RNA) where: Base-Base interactions energy: -300.964 where: short stacking energy: -137.582 Base-Backbone interact. energy: -1.382 local terms energy: -149.821359 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -42.812 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: 115 Temperature: 0.950000 Total energy: -460.290325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.290325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.290325 (E_RNA) where: Base-Base interactions energy: -300.991 where: short stacking energy: -149.147 Base-Backbone interact. energy: -1.431 local terms energy: -157.868972 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -432.759529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.759529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759529 (E_RNA) where: Base-Base interactions energy: -282.486 where: short stacking energy: -119.197 Base-Backbone interact. energy: -1.728 local terms energy: -148.545193 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.871 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -397.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292318 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.411 local terms energy: -124.015143 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -27.903 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -390.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.435767 (E_RNA) where: Base-Base interactions energy: -251.475 where: short stacking energy: -122.256 Base-Backbone interact. energy: 0.127 local terms energy: -139.087129 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.658 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -324.196850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.196850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196850 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.322 local terms energy: -100.474345 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -29.015 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -191.740379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.740379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.740379 (E_RNA) where: Base-Base interactions energy: -102.788 where: short stacking energy: -65.335 Base-Backbone interact. energy: -0.345 local terms energy: -88.607805 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -11.963 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -154.556071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.556071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.556071 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -51.747 Base-Backbone interact. energy: -1.613 local terms energy: -79.830971 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -199.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450005 (E_RNA) where: Base-Base interactions energy: -116.465 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.101 local terms energy: -82.883694 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -160.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.412136 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -46.122 Base-Backbone interact. energy: 0.374 local terms energy: -77.600779 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -462.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836917 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.966 local terms energy: -151.414721 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.761 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -461.330924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330924 (E_RNA) where: Base-Base interactions energy: -304.819 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.680 local terms energy: -155.831854 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -44.322 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -431.670118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670118 (E_RNA) where: Base-Base interactions energy: -289.648 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.714 local terms energy: -141.307768 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -400.226429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.226429 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.918 local terms energy: -136.009704 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -22.919 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -351.374696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.374696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.374696 (E_RNA) where: Base-Base interactions energy: -234.628 where: short stacking energy: -111.244 Base-Backbone interact. energy: -0.606 local terms energy: -116.140647 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -25.896 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -368.413249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.413249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.413249 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.036 local terms energy: -128.682128 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -37.475 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -226.677473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.677473 (E_RNA) where: Base-Base interactions energy: -129.154 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.375 local terms energy: -97.148356 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -10.070 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -147.604062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.604062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.604062 (E_RNA) where: Base-Base interactions energy: -57.198 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.577 local terms energy: -89.829066 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -179.540272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.540272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.540272 (E_RNA) where: Base-Base interactions energy: -93.618 where: short stacking energy: -41.445 Base-Backbone interact. energy: -0.438 local terms energy: -85.484417 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -3.311 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -195.660521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660521 (E_RNA) where: Base-Base interactions energy: -116.030 where: short stacking energy: -66.748 Base-Backbone interact. energy: 1.831 local terms energy: -81.462208 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -454.775615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.775615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.775615 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -145.768 Base-Backbone interact. energy: -1.280 local terms energy: -140.379260 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.082 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -464.514965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.514965 (E_RNA) where: Base-Base interactions energy: -305.119 where: short stacking energy: -144.001 Base-Backbone interact. energy: -1.625 local terms energy: -157.771303 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.352 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -440.518015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.518015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.518015 (E_RNA) where: Base-Base interactions energy: -296.372 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.582 local terms energy: -143.564356 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -41.671 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: 117 Temperature: 1.050000 Total energy: -403.670344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.670344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.670344 (E_RNA) where: Base-Base interactions energy: -281.258 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.200 local terms energy: -122.212698 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -350.272564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.272564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272564 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.684 local terms energy: -105.931088 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -19.578 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -375.849669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849669 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.934 local terms energy: -130.525844 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -251.443890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.443890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.443890 (E_RNA) where: Base-Base interactions energy: -157.107 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.741 local terms energy: -93.595781 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -3.278 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -215.834272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.834272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.834272 (E_RNA) where: Base-Base interactions energy: -106.962 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.074 local terms energy: -108.798552 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -19.931 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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -135.087663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.087663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.087663 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.204 local terms energy: -87.490118 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -2.450 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -191.163475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.163475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.163475 (E_RNA) where: Base-Base interactions energy: -107.989 where: short stacking energy: -53.194 Base-Backbone interact. energy: 1.280 local terms energy: -84.454249 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -1.645 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -463.987402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987402 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.904 local terms energy: -148.359173 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.637 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -448.041932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.041932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041932 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -141.579 Base-Backbone interact. energy: -1.780 local terms energy: -143.295047 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.483 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -446.357200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.357200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357200 (E_RNA) where: Base-Base interactions energy: -299.456 where: short stacking energy: -144.457 Base-Backbone interact. energy: -1.243 local terms energy: -145.658550 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -422.324923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.324923 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -132.733 Base-Backbone interact. energy: -2.155 local terms energy: -133.361191 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -378.250316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250316 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -121.424 Base-Backbone interact. energy: -1.245 local terms energy: -123.523324 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.739 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -338.344239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344239 (E_RNA) where: Base-Base interactions energy: -217.342 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.199 local terms energy: -120.803314 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -244.472870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.472870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.472870 (E_RNA) where: Base-Base interactions energy: -141.628 where: short stacking energy: -69.301 Base-Backbone interact. energy: -1.129 local terms energy: -101.715943 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -9.778 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -203.543522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.543522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.543522 (E_RNA) where: Base-Base interactions energy: -110.843 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.468 local terms energy: -92.233199 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -215.570829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.570829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.570829 (E_RNA) where: Base-Base interactions energy: -120.277 where: short stacking energy: -76.868 Base-Backbone interact. energy: -1.708 local terms energy: -93.585203 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -143.852145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.852145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.852145 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.737 local terms energy: -74.940974 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -462.610987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.610987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.610987 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -149.802 Base-Backbone interact. energy: -2.339 local terms energy: -154.509625 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -450.677420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.677420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.677420 (E_RNA) where: Base-Base interactions energy: -300.675 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.488 local terms energy: -149.514180 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.824 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -439.981524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.981524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.981524 (E_RNA) where: Base-Base interactions energy: -299.751 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.456 local terms energy: -139.774840 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.266 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -425.752993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.752993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.752993 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -122.411 Base-Backbone interact. energy: -1.983 local terms energy: -140.780714 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -396.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.352873 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -117.846 Base-Backbone interact. energy: -1.801 local terms energy: -139.268699 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.248 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -353.479803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.479803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.479803 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -114.285 Base-Backbone interact. energy: 0.026 local terms energy: -116.267058 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -265.018476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.018476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.018476 (E_RNA) where: Base-Base interactions energy: -164.536 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.243 local terms energy: -100.239810 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -247.317310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.317310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.317310 (E_RNA) where: Base-Base interactions energy: -138.430 where: short stacking energy: -83.656 Base-Backbone interact. energy: -1.246 local terms energy: -107.641332 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -198.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370867 (E_RNA) where: Base-Base interactions energy: -115.644 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.736 local terms energy: -81.990111 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -130.039137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039137 (E_RNA) where: Base-Base interactions energy: -66.480 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.235 local terms energy: -63.324208 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: 8.008 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -463.721483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.721483 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.591 local terms energy: -152.387340 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -451.860446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860446 (E_RNA) where: Base-Base interactions energy: -308.943 where: short stacking energy: -133.392 Base-Backbone interact. energy: -2.532 local terms energy: -140.384887 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.821 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -444.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549345 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.304 local terms energy: -132.673553 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -405.836379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.836379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.836379 (E_RNA) where: Base-Base interactions energy: -279.978 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.681 local terms energy: -125.177537 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.609 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -402.342564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.342564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.342564 (E_RNA) where: Base-Base interactions energy: -276.166 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.439 local terms energy: -125.737484 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.342 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -367.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.124833 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.977 local terms energy: -123.599918 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -259.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.553083 (E_RNA) where: Base-Base interactions energy: -149.554 where: short stacking energy: -79.415 Base-Backbone interact. energy: -2.473 local terms energy: -107.526684 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -17.348 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -213.024408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024408 (E_RNA) where: Base-Base interactions energy: -119.106 where: short stacking energy: -69.703 Base-Backbone interact. energy: -1.419 local terms energy: -92.499035 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -15.330 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -207.760379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.760379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760379 (E_RNA) where: Base-Base interactions energy: -111.337 where: short stacking energy: -56.516 Base-Backbone interact. energy: -0.785 local terms energy: -95.638567 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -6.855 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -155.644258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.644258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.644258 (E_RNA) where: Base-Base interactions energy: -73.855 where: short stacking energy: -45.922 Base-Backbone interact. energy: 1.374 local terms energy: -83.163165 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -462.103673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103673 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -147.443 Base-Backbone interact. energy: -1.682 local terms energy: -145.425139 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -453.014050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.014050 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -134.878 Base-Backbone interact. energy: -1.124 local terms energy: -139.823027 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.697 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: 121 Temperature: 1.000000 Total energy: -454.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.474839 (E_RNA) where: Base-Base interactions energy: -305.063 where: short stacking energy: -138.518 Base-Backbone interact. energy: -1.710 local terms energy: -147.701769 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -385.694599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694599 (E_RNA) where: Base-Base interactions energy: -267.096 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.406 local terms energy: -118.192011 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -28.100 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -421.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.340549 (E_RNA) where: Base-Base interactions energy: -286.768 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.881 local terms energy: -133.691695 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.786 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -331.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.097910 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.911 local terms energy: -105.298212 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -27.299 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -255.027696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.027696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.027696 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -76.191 Base-Backbone interact. energy: -1.752 local terms energy: -96.141783 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -12.962 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -217.887200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.887200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.887200 (E_RNA) where: Base-Base interactions energy: -121.206 where: short stacking energy: -69.906 Base-Backbone interact. energy: -1.667 local terms energy: -95.014507 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -164.750794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.750794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.750794 (E_RNA) where: Base-Base interactions energy: -80.033 where: short stacking energy: -43.020 Base-Backbone interact. energy: 1.124 local terms energy: -85.841462 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -138.539169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.539169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.539169 (E_RNA) where: Base-Base interactions energy: -67.487 where: short stacking energy: -36.791 Base-Backbone interact. energy: 0.405 local terms energy: -71.457347 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: 9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -457.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975444 (E_RNA) where: Base-Base interactions energy: -303.753 where: short stacking energy: -142.187 Base-Backbone interact. energy: -1.695 local terms energy: -152.527868 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -459.693674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.693674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.693674 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -135.759 Base-Backbone interact. energy: -1.994 local terms energy: -147.681725 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -45.645 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -451.476013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.476013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.476013 (E_RNA) where: Base-Base interactions energy: -305.300 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.387 local terms energy: -145.789298 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -389.597686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.597686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.597686 (E_RNA) where: Base-Base interactions energy: -252.886 where: short stacking energy: -122.053 Base-Backbone interact. energy: -1.341 local terms energy: -135.370277 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -419.799504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799504 (E_RNA) where: Base-Base interactions energy: -282.707 where: short stacking energy: -126.891 Base-Backbone interact. energy: -1.144 local terms energy: -135.948824 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -40.397 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -302.551332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.551332 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -99.431 Base-Backbone interact. energy: 0.429 local terms energy: -115.038670 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.638 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -252.323403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.323403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.323403 (E_RNA) where: Base-Base interactions energy: -147.650 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.309 local terms energy: -104.363478 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -225.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.419490 (E_RNA) where: Base-Base interactions energy: -132.405 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.438 local terms energy: -92.576226 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -130.234569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.234569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.234569 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -32.425 Base-Backbone interact. energy: -4.327 local terms energy: -78.925807 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: 3.278 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -144.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.987532 (E_RNA) where: Base-Base interactions energy: -51.545 where: short stacking energy: -34.305 Base-Backbone interact. energy: -0.550 local terms energy: -92.891866 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: 1.053 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -457.846791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.846791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.846791 (E_RNA) where: Base-Base interactions energy: -306.764 where: short stacking energy: -138.165 Base-Backbone interact. energy: -1.979 local terms energy: -149.103503 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -45.467 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -452.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.039354 (E_RNA) where: Base-Base interactions energy: -305.793 where: short stacking energy: -140.031 Base-Backbone interact. energy: -2.750 local terms energy: -143.496385 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -440.394401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.394401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.394401 (E_RNA) where: Base-Base interactions energy: -300.913 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.733 local terms energy: -138.747701 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -41.558 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -430.027321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.027321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.027321 (E_RNA) where: Base-Base interactions energy: -291.084 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.922 local terms energy: -138.021758 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -384.345192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.345192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.345192 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -117.738 Base-Backbone interact. energy: -1.247 local terms energy: -124.498227 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -272.478929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.478929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.478929 (E_RNA) where: Base-Base interactions energy: -151.552 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.228 local terms energy: -120.698621 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -279.001542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.001542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001542 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.063 local terms energy: -105.566945 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -239.263787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.263787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.263787 (E_RNA) where: Base-Base interactions energy: -135.911 where: short stacking energy: -81.760 Base-Backbone interact. energy: -2.491 local terms energy: -100.861938 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.552705 (E_RNA) where: Base-Base interactions energy: -51.640 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.260 local terms energy: -89.652501 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -3.369 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -140.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.494847 (E_RNA) where: Base-Base interactions energy: -61.903 where: short stacking energy: -49.306 Base-Backbone interact. energy: 0.766 local terms energy: -79.357076 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.547 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -470.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569460 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.765 local terms energy: -152.483466 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -447.012236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.012236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.012236 (E_RNA) where: Base-Base interactions energy: -293.689 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.580 local terms energy: -152.743541 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -42.519 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -430.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979498 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -132.493 Base-Backbone interact. energy: -1.266 local terms energy: -133.217926 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -421.661394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.661394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661394 (E_RNA) where: Base-Base interactions energy: -280.294 where: short stacking energy: -131.373 Base-Backbone interact. energy: -0.723 local terms energy: -140.643899 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -366.112214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.112214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.112214 (E_RNA) where: Base-Base interactions energy: -246.110 where: short stacking energy: -113.695 Base-Backbone interact. energy: -1.310 local terms energy: -118.692758 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -31.928 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -280.980927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.980927 (E_RNA) where: Base-Base interactions energy: -174.583 where: short stacking energy: -95.809 Base-Backbone interact. energy: -1.564 local terms energy: -104.834072 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -266.977757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.977757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977757 (E_RNA) where: Base-Base interactions energy: -170.436 where: short stacking energy: -85.397 Base-Backbone interact. energy: -1.663 local terms energy: -94.879026 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -16.701 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -232.277611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.277611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277611 (E_RNA) where: Base-Base interactions energy: -146.197 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.513 local terms energy: -85.567268 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -148.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.844000 (E_RNA) where: Base-Base interactions energy: -46.411 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.618 local terms energy: -101.815474 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -7.970 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -128.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077317 (E_RNA) where: Base-Base interactions energy: -43.418 where: short stacking energy: -24.870 Base-Backbone interact. energy: -1.703 local terms energy: -82.956292 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -458.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.917983 (E_RNA) where: Base-Base interactions energy: -307.928 where: short stacking energy: -141.401 Base-Backbone interact. energy: -1.648 local terms energy: -149.342832 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -42.988 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -442.719487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.719487 (E_RNA) where: Base-Base interactions energy: -303.719 where: short stacking energy: -127.044 Base-Backbone interact. energy: -1.230 local terms energy: -137.771236 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.422 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -432.708345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.708345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.708345 (E_RNA) where: Base-Base interactions energy: -284.774 where: short stacking energy: -134.508 Base-Backbone interact. energy: -1.615 local terms energy: -146.319084 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -419.297012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.297012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.297012 (E_RNA) where: Base-Base interactions energy: -284.431 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.112 local terms energy: -134.753292 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -405.501085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.501085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.501085 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.288 local terms energy: -122.127423 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.426 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -378.966409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.966409 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -113.487 Base-Backbone interact. energy: -1.071 local terms energy: -123.229818 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -30.295 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -294.146545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.146545 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.107 local terms energy: -106.102613 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -258.584602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.584602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.584602 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -81.032 Base-Backbone interact. energy: 1.521 local terms energy: -103.733737 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -147.410293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.410293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.410293 (E_RNA) where: Base-Base interactions energy: -56.672 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.304 local terms energy: -90.434236 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -117.864422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.864422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.864422 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.292 local terms energy: -79.346180 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -15.424 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: 126 Temperature: 0.900000 Total energy: -465.288993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.288993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288993 (E_RNA) where: Base-Base interactions energy: -316.367 where: short stacking energy: -139.867 Base-Backbone interact. energy: -1.035 local terms energy: -147.886714 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -42.147 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -450.363325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.363325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.363325 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.518 local terms energy: -148.481088 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -41.886 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -443.189676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.189676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.189676 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.504 local terms energy: -141.393046 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -439.466474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.466474 (E_RNA) where: Base-Base interactions energy: -292.616 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.921 local terms energy: -144.928819 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -44.150 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -407.838113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.838113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.838113 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -126.577 Base-Backbone interact. energy: 0.180 local terms energy: -126.982741 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -364.378140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378140 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -104.957 Base-Backbone interact. energy: 0.981 local terms energy: -126.545018 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -276.216061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216061 (E_RNA) where: Base-Base interactions energy: -163.517 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.035 local terms energy: -112.664245 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -19.019 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -259.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085943 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.356 local terms energy: -93.743046 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -141.560210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.560210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.560210 (E_RNA) where: Base-Base interactions energy: -65.313 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.857 local terms energy: -75.389946 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -138.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.539693 (E_RNA) where: Base-Base interactions energy: -62.251 where: short stacking energy: -41.478 Base-Backbone interact. energy: 0.359 local terms energy: -76.647580 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -2.585 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -464.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.236240 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.616 local terms energy: -150.150759 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -456.363167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363167 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -137.070 Base-Backbone interact. energy: -1.673 local terms energy: -153.198230 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -41.968 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -436.132173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.132173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.132173 (E_RNA) where: Base-Base interactions energy: -302.440 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.006 local terms energy: -133.698065 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -444.695931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.695931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.695931 (E_RNA) where: Base-Base interactions energy: -290.875 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.798 local terms energy: -153.022657 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.128 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -398.372488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.372488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372488 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -115.140 Base-Backbone interact. energy: -2.668 local terms energy: -131.478238 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.771 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -366.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.740267 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.013 local terms energy: -117.015608 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -25.474 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -250.002243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.002243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.002243 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -78.765 Base-Backbone interact. energy: 5.689 local terms energy: -108.988949 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -263.793970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.793970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.793970 (E_RNA) where: Base-Base interactions energy: -158.892 where: short stacking energy: -75.171 Base-Backbone interact. energy: -1.223 local terms energy: -103.678843 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -16.622 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -151.173737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.173737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.173737 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -58.564 Base-Backbone interact. energy: 0.628 local terms energy: -84.360806 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -3.445 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -130.467385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.467385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.467385 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.330 local terms energy: -66.791324 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -1.812 tors. eta vs tors. theta energy: 3.875 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -467.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.922664 (E_RNA) where: Base-Base interactions energy: -313.525 where: short stacking energy: -145.477 Base-Backbone interact. energy: -2.250 local terms energy: -152.147679 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -444.723408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.723408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723408 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -135.543 Base-Backbone interact. energy: -2.079 local terms energy: -146.997568 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.144 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -456.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.472871 (E_RNA) where: Base-Base interactions energy: -304.948 where: short stacking energy: -141.162 Base-Backbone interact. energy: 0.099 local terms energy: -151.624086 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.282 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -413.386515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.386515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.386515 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.232 local terms energy: -134.244162 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -413.463743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.463743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.463743 (E_RNA) where: Base-Base interactions energy: -268.998 where: short stacking energy: -127.717 Base-Backbone interact. energy: -1.058 local terms energy: -143.407332 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -42.201 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -347.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256774 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.206 local terms energy: -110.315427 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -23.295 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -264.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.205179 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -71.351 Base-Backbone interact. energy: -1.439 local terms energy: -88.853729 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -7.727 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -223.017066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.017066 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.757 local terms energy: -97.563613 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -136.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602079 (E_RNA) where: Base-Base interactions energy: -58.015 where: short stacking energy: -56.308 Base-Backbone interact. energy: -0.161 local terms energy: -78.425924 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -134.875920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.875920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.875920 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.179 local terms energy: -83.931228 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -464.750105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.750105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.750105 (E_RNA) where: Base-Base interactions energy: -307.773 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.011 local terms energy: -156.966202 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -460.622871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.622871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.622871 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -141.501 Base-Backbone interact. energy: -1.803 local terms energy: -150.165965 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -444.928809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.928809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928809 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -137.352 Base-Backbone interact. energy: -2.351 local terms energy: -142.395077 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -40.502 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -423.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.967293 (E_RNA) where: Base-Base interactions energy: -289.576 where: short stacking energy: -121.031 Base-Backbone interact. energy: -1.465 local terms energy: -132.926710 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -419.744919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.744919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.744919 (E_RNA) where: Base-Base interactions energy: -282.692 where: short stacking energy: -124.030 Base-Backbone interact. energy: -1.264 local terms energy: -135.789066 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -392.308123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308123 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.835 local terms energy: -125.272155 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -260.853985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.853985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.853985 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.781 local terms energy: -93.824857 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -15.187 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -219.360006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.360006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.360006 (E_RNA) where: Base-Base interactions energy: -128.506 where: short stacking energy: -75.837 Base-Backbone interact. energy: 0.828 local terms energy: -91.682063 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -8.939 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -134.363794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.363794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.363794 (E_RNA) where: Base-Base interactions energy: -56.943 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.750 local terms energy: -76.670817 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -6.621 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -134.015214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.015214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.015214 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.127 local terms energy: -80.335779 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -7.672 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -463.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.073886 (E_RNA) where: Base-Base interactions energy: -304.509 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.173 local terms energy: -158.391837 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.499 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -460.679571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.679571 (E_RNA) where: Base-Base interactions energy: -315.776 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.121 local terms energy: -144.783255 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -44.374 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -444.811179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.811179 (E_RNA) where: Base-Base interactions energy: -294.820 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.629 local terms energy: -149.362923 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -433.728902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.728902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728902 (E_RNA) where: Base-Base interactions energy: -282.569 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.524 local terms energy: -150.636407 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -390.755591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.755591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.755591 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.389 local terms energy: -137.560188 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -420.123642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.123642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.123642 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -128.834 Base-Backbone interact. energy: -1.472 local terms energy: -122.008615 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.526 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -282.905214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.905214 (E_RNA) where: Base-Base interactions energy: -179.122 where: short stacking energy: -83.233 Base-Backbone interact. energy: -1.005 local terms energy: -102.778702 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.751 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -227.708412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.708412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708412 (E_RNA) where: Base-Base interactions energy: -130.641 where: short stacking energy: -75.998 Base-Backbone interact. energy: -1.280 local terms energy: -95.787524 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -149.866301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.866301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.866301 (E_RNA) where: Base-Base interactions energy: -65.789 where: short stacking energy: -63.015 Base-Backbone interact. energy: -1.331 local terms energy: -82.745716 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -7.462 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -135.250488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250488 (E_RNA) where: Base-Base interactions energy: -52.771 where: short stacking energy: -46.373 Base-Backbone interact. energy: 0.759 local terms energy: -83.238845 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -461.867875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.867875 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -139.958 Base-Backbone interact. energy: -2.590 local terms energy: -152.730502 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -432.273044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.273044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.273044 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.534 local terms energy: -135.598680 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -38.305 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -440.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.677071 (E_RNA) where: Base-Base interactions energy: -297.962 where: short stacking energy: -135.051 Base-Backbone interact. energy: -2.174 local terms energy: -140.540991 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -436.316413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.316413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316413 (E_RNA) where: Base-Base interactions energy: -298.709 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.314 local terms energy: -137.293424 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -376.660446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.660446 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.589 local terms energy: -120.655825 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -32.088 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -408.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836515 (E_RNA) where: Base-Base interactions energy: -273.949 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.936 local terms energy: -133.951847 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -279.707080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.707080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.707080 (E_RNA) where: Base-Base interactions energy: -178.023 where: short stacking energy: -79.826 Base-Backbone interact. energy: 0.076 local terms energy: -101.760537 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -13.789 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -152.262019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.262019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262019 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.580 local terms energy: -87.704951 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -208.053920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.053920 (E_RNA) where: Base-Base interactions energy: -132.510 where: short stacking energy: -75.150 Base-Backbone interact. energy: 0.901 local terms energy: -76.444775 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -135.038396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.038396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.038396 (E_RNA) where: Base-Base interactions energy: -43.075 where: short stacking energy: -42.668 Base-Backbone interact. energy: -1.010 local terms energy: -90.953436 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -8.429 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -462.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.878677 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -136.588 Base-Backbone interact. energy: -1.276 local terms energy: -158.382038 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -437.533315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.533315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.533315 (E_RNA) where: Base-Base interactions energy: -281.485 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.480 local terms energy: -155.568305 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -41.554 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: 132 Temperature: 1.000000 Total energy: -444.489426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.489426 (E_RNA) where: Base-Base interactions energy: -304.732 where: short stacking energy: -134.000 Base-Backbone interact. energy: -1.386 local terms energy: -138.371467 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -41.503 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -437.648689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.648689 (E_RNA) where: Base-Base interactions energy: -297.311 where: short stacking energy: -145.481 Base-Backbone interact. energy: -1.561 local terms energy: -138.777069 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -42.374 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -400.643766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.643766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.643766 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -125.244 Base-Backbone interact. energy: -1.193 local terms energy: -132.598243 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -39.070 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -383.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.888680 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.713 local terms energy: -124.700815 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -172.308227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.308227 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -54.258 Base-Backbone interact. energy: -1.519 local terms energy: -92.574986 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -158.621559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.621559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.621559 (E_RNA) where: Base-Base interactions energy: -60.488 where: short stacking energy: -40.786 Base-Backbone interact. energy: 0.684 local terms energy: -98.817741 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -0.971 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -152.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.942836 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.189 local terms energy: -105.223450 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -4.584 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -182.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.955121 (E_RNA) where: Base-Base interactions energy: -103.290 where: short stacking energy: -55.729 Base-Backbone interact. energy: -1.220 local terms energy: -78.445131 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -5.290 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: 133 Temperature: 0.900000 Total energy: -462.086093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.086093 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.494 local terms energy: -147.628226 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -458.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.203107 (E_RNA) where: Base-Base interactions energy: -311.408 where: short stacking energy: -138.975 Base-Backbone interact. energy: -1.270 local terms energy: -145.525516 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -436.492303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.492303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.492303 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -131.956 Base-Backbone interact. energy: -1.269 local terms energy: -150.854597 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -43.273 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -433.829603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.829603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829603 (E_RNA) where: Base-Base interactions energy: -290.535 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.641 local terms energy: -142.652992 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.651 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -416.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.078430 (E_RNA) where: Base-Base interactions energy: -280.073 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.893 local terms energy: -135.112653 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -41.764 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -381.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.004785 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.786 local terms energy: -124.875133 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -32.855 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -215.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.572321 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.383 local terms energy: -93.071008 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -12.278 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -150.247349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.247349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.247349 (E_RNA) where: Base-Base interactions energy: -63.212 where: short stacking energy: -51.532 Base-Backbone interact. energy: -0.878 local terms energy: -86.157376 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -7.993 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: 133 Temperature: 1.300000 Total energy: -147.366597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.366597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.366597 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.430 local terms energy: -88.803386 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -152.639004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.639004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.639004 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.418 local terms energy: -97.731728 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -8.830 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -473.454938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.454938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454938 (E_RNA) where: Base-Base interactions energy: -318.369 where: short stacking energy: -149.086 Base-Backbone interact. energy: 0.233 local terms energy: -155.318080 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -447.365536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.365536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.365536 (E_RNA) where: Base-Base interactions energy: -298.277 where: short stacking energy: -132.876 Base-Backbone interact. energy: -1.334 local terms energy: -147.755328 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -43.706 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -449.938549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.938549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.938549 (E_RNA) where: Base-Base interactions energy: -309.324 where: short stacking energy: -135.779 Base-Backbone interact. energy: -1.389 local terms energy: -139.225346 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -437.299406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.299406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.299406 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.065 local terms energy: -150.224619 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.603 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -383.298692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.298692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.298692 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.358 local terms energy: -129.962153 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -402.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.170413 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.896 local terms energy: -118.898268 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -173.719728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.719728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.719728 (E_RNA) where: Base-Base interactions energy: -91.490 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.311 local terms energy: -81.918732 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -163.096404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.096404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.096404 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.323 local terms energy: -98.963719 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -150.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.730604 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -34.049 Base-Backbone interact. energy: -0.910 local terms energy: -105.479993 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -130.048592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.048592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.048592 (E_RNA) where: Base-Base interactions energy: -52.603 where: short stacking energy: -40.827 Base-Backbone interact. energy: 0.135 local terms energy: -77.580778 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -472.279783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.279783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279783 (E_RNA) where: Base-Base interactions energy: -323.221 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.597 local terms energy: -148.462318 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -449.926810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.926810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926810 (E_RNA) where: Base-Base interactions energy: -298.749 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.074 local terms energy: -151.103708 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -42.166 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -440.256741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.256741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256741 (E_RNA) where: Base-Base interactions energy: -301.044 where: short stacking energy: -133.868 Base-Backbone interact. energy: -1.998 local terms energy: -137.214847 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.578 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -395.159813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159813 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.383 local terms energy: -135.024276 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -32.028 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -415.373498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.373498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373498 (E_RNA) where: Base-Base interactions energy: -276.643 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.705 local terms energy: -138.025978 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -42.716 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -425.798140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.798140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.798140 (E_RNA) where: Base-Base interactions energy: -292.363 where: short stacking energy: -137.121 Base-Backbone interact. energy: -1.019 local terms energy: -132.416008 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -171.213493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.213493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.213493 (E_RNA) where: Base-Base interactions energy: -81.736 where: short stacking energy: -67.993 Base-Backbone interact. energy: 0.022 local terms energy: -89.499671 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -3.426 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -173.861832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.861832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.861832 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -64.240 Base-Backbone interact. energy: 1.486 local terms energy: -81.213625 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -4.822 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -154.382431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.382431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.382431 (E_RNA) where: Base-Base interactions energy: -62.800 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.574 local terms energy: -91.008636 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -126.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.109215 (E_RNA) where: Base-Base interactions energy: -49.144 where: short stacking energy: -47.772 Base-Backbone interact. energy: -0.156 local terms energy: -76.808651 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -0.716 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -463.896963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.896963 (E_RNA) where: Base-Base interactions energy: -315.215 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.930 local terms energy: -147.752032 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.225 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -458.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.704848 (E_RNA) where: Base-Base interactions energy: -310.495 where: short stacking energy: -143.461 Base-Backbone interact. energy: 1.043 local terms energy: -149.252740 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -441.724581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.724581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.724581 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.954 local terms energy: -138.909131 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -391.708982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.708982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.708982 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -129.828 Base-Backbone interact. energy: -1.134 local terms energy: -134.178155 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -35.776 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -432.025150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025150 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.060 local terms energy: -139.096847 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -43.017 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -400.800786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.800786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.800786 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.051 local terms energy: -127.785338 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.445 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -211.737871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737871 (E_RNA) where: Base-Base interactions energy: -108.200 where: short stacking energy: -69.543 Base-Backbone interact. energy: -1.047 local terms energy: -102.491028 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -154.164997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.164997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.164997 (E_RNA) where: Base-Base interactions energy: -72.282 where: short stacking energy: -45.905 Base-Backbone interact. energy: 0.372 local terms energy: -82.255299 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -158.557214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.557214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.557214 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.511 local terms energy: -85.201177 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -132.981600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.981600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.981600 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.588 local terms energy: -84.894398 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.813 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -469.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809763 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.377 local terms energy: -151.967845 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -44.595 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -448.149095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.149095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.149095 (E_RNA) where: Base-Base interactions energy: -305.249 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.625 local terms energy: -142.275236 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -39.228 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -438.915755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.915755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.915755 (E_RNA) where: Base-Base interactions energy: -302.453 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.623 local terms energy: -135.839066 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -428.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.535247 (E_RNA) where: Base-Base interactions energy: -289.291 where: short stacking energy: -136.664 Base-Backbone interact. energy: -1.126 local terms energy: -138.118611 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.153 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -372.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.284267 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.548 local terms energy: -118.855070 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -404.167785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167785 (E_RNA) where: Base-Base interactions energy: -277.440 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.907 local terms energy: -125.820784 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -36.455 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -229.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359813 (E_RNA) where: Base-Base interactions energy: -125.607 where: short stacking energy: -60.486 Base-Backbone interact. energy: 5.654 local terms energy: -109.406313 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -159.121021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.121021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.121021 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -57.755 Base-Backbone interact. energy: 3.081 local terms energy: -92.984119 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -167.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.001410 (E_RNA) where: Base-Base interactions energy: -88.952 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.308 local terms energy: -77.741260 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -134.705129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.705129 (E_RNA) where: Base-Base interactions energy: -44.832 where: short stacking energy: -33.701 Base-Backbone interact. energy: 1.093 local terms energy: -90.966041 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -454.481501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.481501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.481501 (E_RNA) where: Base-Base interactions energy: -301.044 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.961 local terms energy: -152.476132 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -449.994926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.994926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.994926 (E_RNA) where: Base-Base interactions energy: -304.325 where: short stacking energy: -148.267 Base-Backbone interact. energy: -1.969 local terms energy: -143.701600 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.144 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -442.167262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.167262 (E_RNA) where: Base-Base interactions energy: -295.307 where: short stacking energy: -135.932 Base-Backbone interact. energy: -1.556 local terms energy: -145.304171 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.634 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -438.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.970992 (E_RNA) where: Base-Base interactions energy: -295.129 where: short stacking energy: -128.026 Base-Backbone interact. energy: -1.277 local terms energy: -142.564715 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.747 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -425.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.625958 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -131.345 Base-Backbone interact. energy: -0.383 local terms energy: -130.936057 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -373.281318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.281318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.281318 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -120.632 Base-Backbone interact. energy: -1.611 local terms energy: -115.237231 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -14.693 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -228.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.069453 (E_RNA) where: Base-Base interactions energy: -126.505 where: short stacking energy: -73.091 Base-Backbone interact. energy: 0.837 local terms energy: -102.401103 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -12.252 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -154.925859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.925859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.925859 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -52.177 Base-Backbone interact. energy: 1.641 local terms energy: -87.549709 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -4.261 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -154.525563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.525563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.525563 (E_RNA) where: Base-Base interactions energy: -68.372 where: short stacking energy: -53.906 Base-Backbone interact. energy: -1.611 local terms energy: -84.542191 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -7.740 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -123.837694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.837694 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -40.766 Base-Backbone interact. energy: -1.129 local terms energy: -80.586849 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -0.360 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -472.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.593297 (E_RNA) where: Base-Base interactions energy: -317.864 where: short stacking energy: -140.709 Base-Backbone interact. energy: -3.270 local terms energy: -151.459212 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -459.594533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594533 (E_RNA) where: Base-Base interactions energy: -305.748 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.817 local terms energy: -153.029362 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.656 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -446.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.850024 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -134.315 Base-Backbone interact. energy: -2.253 local terms energy: -145.301457 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -429.429760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.429760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.429760 (E_RNA) where: Base-Base interactions energy: -292.363 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.141 local terms energy: -136.926319 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -42.195 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -414.631446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.631446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.631446 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -125.145 Base-Backbone interact. energy: -1.212 local terms energy: -130.983294 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.188 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -357.713104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713104 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.584 local terms energy: -108.632328 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -227.643716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643716 (E_RNA) where: Base-Base interactions energy: -128.440 where: short stacking energy: -89.324 Base-Backbone interact. energy: 0.395 local terms energy: -99.598306 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -20.294 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -220.659600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659600 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -69.460 Base-Backbone interact. energy: -0.374 local terms energy: -87.232565 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -161.005434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.005434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.005434 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -47.417 Base-Backbone interact. energy: -0.181 local terms energy: -82.174932 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: 0.075 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -134.101637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.101637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.101637 (E_RNA) where: Base-Base interactions energy: -55.046 where: short stacking energy: -44.390 Base-Backbone interact. energy: 1.215 local terms energy: -80.270645 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -460.374283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.374283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374283 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -141.299 Base-Backbone interact. energy: 0.031 local terms energy: -142.275013 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.444 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -457.364342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364342 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -141.793 Base-Backbone interact. energy: -1.763 local terms energy: -145.844237 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -434.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.422916 (E_RNA) where: Base-Base interactions energy: -294.542 where: short stacking energy: -122.021 Base-Backbone interact. energy: -2.209 local terms energy: -137.671537 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -35.617 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -436.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.532766 (E_RNA) where: Base-Base interactions energy: -288.040 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.335 local terms energy: -148.157787 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -42.033 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -427.132527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.132527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.132527 (E_RNA) where: Base-Base interactions energy: -304.333 where: short stacking energy: -140.120 Base-Backbone interact. energy: -1.798 local terms energy: -121.001677 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -354.291936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.291936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.291936 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -112.506 Base-Backbone interact. energy: 0.100 local terms energy: -112.449600 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -267.476910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.476910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.476910 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.265 local terms energy: -110.585352 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -193.343819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343819 (E_RNA) where: Base-Base interactions energy: -106.168 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.237 local terms energy: -86.939052 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -146.384299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.384299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.384299 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -49.099 Base-Backbone interact. energy: -0.266 local terms energy: -73.618375 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -1.965 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -134.532606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532606 (E_RNA) where: Base-Base interactions energy: -53.035 where: short stacking energy: -44.189 Base-Backbone interact. energy: 0.004 local terms energy: -81.502025 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -457.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260158 (E_RNA) where: Base-Base interactions energy: -314.316 where: short stacking energy: -135.247 Base-Backbone interact. energy: -2.343 local terms energy: -140.601124 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -442.852662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.852662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.852662 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.220 local terms energy: -136.244172 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -447.090669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.090669 (E_RNA) where: Base-Base interactions energy: -311.105 where: short stacking energy: -146.353 Base-Backbone interact. energy: -1.726 local terms energy: -134.259282 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -438.906574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.906574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.906574 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -131.431 Base-Backbone interact. energy: -1.737 local terms energy: -141.275513 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -42.353 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -419.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.809184 (E_RNA) where: Base-Base interactions energy: -281.368 where: short stacking energy: -126.578 Base-Backbone interact. energy: -1.784 local terms energy: -136.657452 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.265 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -368.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.329530 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.859 local terms energy: -113.294637 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -30.556 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -282.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.803851 (E_RNA) where: Base-Base interactions energy: -167.362 where: short stacking energy: -79.087 Base-Backbone interact. energy: 0.563 local terms energy: -116.005289 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -187.103761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103761 (E_RNA) where: Base-Base interactions energy: -92.949 where: short stacking energy: -62.935 Base-Backbone interact. energy: 0.216 local terms energy: -94.370530 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -150.464102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.464102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.464102 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -46.519 Base-Backbone interact. energy: 0.563 local terms energy: -92.810157 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -138.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.617487 (E_RNA) where: Base-Base interactions energy: -66.793 where: short stacking energy: -54.833 Base-Backbone interact. energy: 0.052 local terms energy: -71.875995 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.276 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: 142 Temperature: 0.900000 Total energy: -457.763452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.763452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.763452 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -137.459 Base-Backbone interact. energy: -1.041 local terms energy: -137.386886 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -442.926445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.926445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.926445 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.176 local terms energy: -139.523181 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -437.334825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.334825 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.786 local terms energy: -138.740576 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.937 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -438.230183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230183 (E_RNA) where: Base-Base interactions energy: -299.253 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.501 local terms energy: -138.476352 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -404.482927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.482927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.482927 (E_RNA) where: Base-Base interactions energy: -275.934 where: short stacking energy: -118.522 Base-Backbone interact. energy: 0.774 local terms energy: -129.322797 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.479 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -387.310595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.310595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.310595 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.941 local terms energy: -122.247982 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -33.479 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -282.171234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.171234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.171234 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -83.881 Base-Backbone interact. energy: 1.893 local terms energy: -96.854205 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -17.446 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -146.106988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.106988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.106988 (E_RNA) where: Base-Base interactions energy: -55.425 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.249 local terms energy: -90.433446 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -11.417 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -137.993989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993989 (E_RNA) where: Base-Base interactions energy: -52.361 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.291 local terms energy: -85.342150 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -132.555204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.555204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.555204 (E_RNA) where: Base-Base interactions energy: -50.910 where: short stacking energy: -43.516 Base-Backbone interact. energy: -0.228 local terms energy: -81.417163 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -6.500 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) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -451.848349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848349 (E_RNA) where: Base-Base interactions energy: -304.703 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.394 local terms energy: -146.751197 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.993 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -461.132437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132437 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -148.645 Base-Backbone interact. energy: -2.062 local terms energy: -145.786992 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.890 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -440.367429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.367429 (E_RNA) where: Base-Base interactions energy: -295.278 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.073 local terms energy: -145.017031 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -426.479024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.479024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479024 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.758 local terms energy: -136.519907 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -39.177 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -424.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.449776 (E_RNA) where: Base-Base interactions energy: -284.529 where: short stacking energy: -128.731 Base-Backbone interact. energy: -1.023 local terms energy: -138.897903 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -383.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.614776 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.564 local terms energy: -119.146127 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -251.109332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.109332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.109332 (E_RNA) where: Base-Base interactions energy: -162.016 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.118 local terms energy: -88.975809 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -7.964 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -142.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.460682 (E_RNA) where: Base-Base interactions energy: -60.079 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.195 local terms energy: -82.187055 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -1.089 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -148.353629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.353629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.353629 (E_RNA) where: Base-Base interactions energy: -59.542 where: short stacking energy: -51.647 Base-Backbone interact. energy: 0.214 local terms energy: -89.025379 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -13.735 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -134.729492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.729492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.729492 (E_RNA) where: Base-Base interactions energy: -52.392 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.446 local terms energy: -81.892160 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -471.509559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509559 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -143.933 Base-Backbone interact. energy: -1.144 local terms energy: -156.581686 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -456.833408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.833408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833408 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.534 local terms energy: -148.268507 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.475 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -450.026687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.026687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026687 (E_RNA) where: Base-Base interactions energy: -297.829 where: short stacking energy: -147.090 Base-Backbone interact. energy: -1.151 local terms energy: -151.046640 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.921 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -433.268568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.268568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.268568 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.141 local terms energy: -138.881885 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -44.424 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -428.056046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.056046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.056046 (E_RNA) where: Base-Base interactions energy: -290.211 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.412 local terms energy: -137.433073 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -373.795922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.795922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.795922 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -124.329 Base-Backbone interact. energy: -1.043 local terms energy: -122.897572 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -247.909694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.909694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.909694 (E_RNA) where: Base-Base interactions energy: -142.204 where: short stacking energy: -80.304 Base-Backbone interact. energy: 1.634 local terms energy: -107.339717 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -16.772 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -169.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.441589 (E_RNA) where: Base-Base interactions energy: -77.563 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.037 local terms energy: -91.840727 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -5.819 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: 144 Temperature: 1.300000 Total energy: -148.412820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.412820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.412820 (E_RNA) where: Base-Base interactions energy: -69.300 where: short stacking energy: -33.116 Base-Backbone interact. energy: 1.030 local terms energy: -80.142823 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 6.821 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -137.654733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.654733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.654733 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.336 local terms energy: -80.505508 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -1.122 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -466.927250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.927250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.927250 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.741 local terms energy: -152.663730 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.801 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -449.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.690955 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -128.050 Base-Backbone interact. energy: -2.337 local terms energy: -140.418079 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -45.358 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -442.900531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.900531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.900531 (E_RNA) where: Base-Base interactions energy: -298.814 where: short stacking energy: -135.267 Base-Backbone interact. energy: -1.948 local terms energy: -142.137810 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -428.053050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.053050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.053050 (E_RNA) where: Base-Base interactions energy: -293.542 where: short stacking energy: -136.026 Base-Backbone interact. energy: -1.205 local terms energy: -133.306751 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -426.963147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963147 (E_RNA) where: Base-Base interactions energy: -291.332 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.625 local terms energy: -135.006362 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -370.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535728 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.306 local terms energy: -120.713369 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.485 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -235.483534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.483534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.483534 (E_RNA) where: Base-Base interactions energy: -131.484 where: short stacking energy: -71.770 Base-Backbone interact. energy: -0.793 local terms energy: -103.206424 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -13.975 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: 145 Temperature: 1.250000 Total energy: -157.046873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.046873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.046873 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.434 local terms energy: -97.336798 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -133.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.912432 (E_RNA) where: Base-Base interactions energy: -52.788 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.981 local terms energy: -80.142963 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -136.995346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.995346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.995346 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -49.155 Base-Backbone interact. energy: -0.685 local terms energy: -87.154757 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: 0.275 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -464.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.607230 (E_RNA) where: Base-Base interactions energy: -318.430 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.662 local terms energy: -145.515481 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -41.678 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -452.051287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.051287 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -143.595 Base-Backbone interact. energy: -3.576 local terms energy: -145.967829 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.199 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -453.679665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.679665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.679665 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -149.259 Base-Backbone interact. energy: -2.047 local terms energy: -131.879350 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -42.022 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -435.522882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.522882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.522882 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.972 local terms energy: -138.510549 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.320 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: 146 Temperature: 1.100000 Total energy: -422.997447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.997447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.997447 (E_RNA) where: Base-Base interactions energy: -280.173 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.261 local terms energy: -142.563382 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -41.469 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: 146 Temperature: 1.150000 Total energy: -359.687443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.687443 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -113.188 Base-Backbone interact. energy: -2.289 local terms energy: -120.049573 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -244.270085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.270085 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.437 local terms energy: -93.812064 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -144.272075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.272075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.272075 (E_RNA) where: Base-Base interactions energy: -52.161 where: short stacking energy: -44.618 Base-Backbone interact. energy: 1.501 local terms energy: -93.611640 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -5.783 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -135.001269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.001269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.001269 (E_RNA) where: Base-Base interactions energy: -54.103 where: short stacking energy: -54.103 Base-Backbone interact. energy: 1.353 local terms energy: -82.251288 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -6.293 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -146.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.101036 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.643 local terms energy: -83.200978 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -3.083 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -457.819163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.819163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819163 (E_RNA) where: Base-Base interactions energy: -307.135 where: short stacking energy: -142.894 Base-Backbone interact. energy: -1.943 local terms energy: -148.740773 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.648 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -451.977532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977532 (E_RNA) where: Base-Base interactions energy: -293.003 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.627 local terms energy: -158.348241 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -42.849 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -442.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403867 (E_RNA) where: Base-Base interactions energy: -303.369 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.192 local terms energy: -139.227525 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -43.610 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -445.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.762021 (E_RNA) where: Base-Base interactions energy: -303.066 where: short stacking energy: -137.347 Base-Backbone interact. energy: 1.961 local terms energy: -144.657225 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.596 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -406.432641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.432641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432641 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -124.671 Base-Backbone interact. energy: -2.012 local terms energy: -134.615169 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.811 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -362.820940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.820940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820940 (E_RNA) where: Base-Base interactions energy: -246.235 where: short stacking energy: -107.915 Base-Backbone interact. energy: -1.295 local terms energy: -115.291578 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -242.972394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.972394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.972394 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.163 local terms energy: -92.275100 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -11.310 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -165.730779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.730779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.730779 (E_RNA) where: Base-Base interactions energy: -78.131 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.545 local terms energy: -87.054669 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.187 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -142.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.715274 (E_RNA) where: Base-Base interactions energy: -61.427 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.428 local terms energy: -80.860233 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -121.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.022431 (E_RNA) where: Base-Base interactions energy: -49.705 where: short stacking energy: -47.241 Base-Backbone interact. energy: 5.839 local terms energy: -77.155705 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -465.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.489842 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.845 local terms energy: -149.676406 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -454.285361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.285361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285361 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -138.930 Base-Backbone interact. energy: 1.024 local terms energy: -147.774928 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -44.572 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -445.074065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074065 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.480 local terms energy: -142.459997 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -443.980410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980410 (E_RNA) where: Base-Base interactions energy: -294.140 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.731 local terms energy: -149.109806 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -431.646948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.646948 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.166 local terms energy: -124.143794 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -40.400 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -378.249462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249462 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.644 local terms energy: -121.649026 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -196.495791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.495791 (E_RNA) where: Base-Base interactions energy: -101.786 where: short stacking energy: -68.434 Base-Backbone interact. energy: 1.159 local terms energy: -95.868648 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.014 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -242.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722440 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -82.835 Base-Backbone interact. energy: 1.062 local terms energy: -107.175249 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -17.601 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: 148 Temperature: 1.300000 Total energy: -131.696406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.696406 (E_RNA) where: Base-Base interactions energy: -62.407 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.304 local terms energy: -68.985334 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -161.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.122408 (E_RNA) where: Base-Base interactions energy: -81.317 where: short stacking energy: -55.284 Base-Backbone interact. energy: 1.875 local terms energy: -81.679691 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -471.356601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.356601 (E_RNA) where: Base-Base interactions energy: -315.658 where: short stacking energy: -147.644 Base-Backbone interact. energy: -1.645 local terms energy: -154.053558 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -43.596 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -459.823088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.823088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.823088 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -143.849 Base-Backbone interact. energy: -3.974 local terms energy: -137.398632 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -436.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386040 (E_RNA) where: Base-Base interactions energy: -285.809 where: short stacking energy: -133.263 Base-Backbone interact. energy: -1.152 local terms energy: -149.425174 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -45.189 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -457.475206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.475206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475206 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -140.496 Base-Backbone interact. energy: -1.672 local terms energy: -137.333880 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.628 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -434.043122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.043122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.043122 (E_RNA) where: Base-Base interactions energy: -287.592 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.237 local terms energy: -146.214787 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -375.892449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.892449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.892449 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.754 local terms energy: -119.892438 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -173.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.341503 (E_RNA) where: Base-Base interactions energy: -78.864 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.423 local terms energy: -94.055022 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -5.319 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -221.506751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.506751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.506751 (E_RNA) where: Base-Base interactions energy: -126.093 where: short stacking energy: -75.589 Base-Backbone interact. energy: -1.021 local terms energy: -94.392202 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -8.167 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -149.781676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.781676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.781676 (E_RNA) where: Base-Base interactions energy: -78.473 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.291 local terms energy: -71.017724 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -131.270420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.270420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.270420 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -43.492 Base-Backbone interact. energy: 0.465 local terms energy: -87.463341 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -5.795 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -465.525693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.525693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525693 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -138.238 Base-Backbone interact. energy: -2.724 local terms energy: -148.097977 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -462.249712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249712 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -135.477 Base-Backbone interact. energy: -1.711 local terms energy: -148.711413 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -448.392924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.392924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.392924 (E_RNA) where: Base-Base interactions energy: -297.586 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.570 local terms energy: -150.236831 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.993 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -436.939647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.939647 (E_RNA) where: Base-Base interactions energy: -293.421 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.355 local terms energy: -143.162722 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -429.479147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.479147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.479147 (E_RNA) where: Base-Base interactions energy: -284.172 where: short stacking energy: -130.524 Base-Backbone interact. energy: -2.604 local terms energy: -142.702904 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -42.647 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: 150 Temperature: 1.150000 Total energy: -383.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.938499 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.217 local terms energy: -130.134657 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -33.150 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -244.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.137910 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.064 local terms energy: -105.195955 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -163.997333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.997333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.997333 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -55.514 Base-Backbone interact. energy: 1.758 local terms energy: -102.679211 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -144.533798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.533798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.533798 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.522 local terms energy: -83.838586 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -134.019580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.019580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.019580 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -44.200 Base-Backbone interact. energy: 0.141 local terms energy: -86.022696 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -5.923 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -465.594589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.594589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.594589 (E_RNA) where: Base-Base interactions energy: -315.604 where: short stacking energy: -149.368 Base-Backbone interact. energy: -1.312 local terms energy: -148.678277 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -451.986743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.986743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986743 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -140.850 Base-Backbone interact. energy: -2.219 local terms energy: -148.234889 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.539 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -444.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.254329 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.998 local terms energy: -135.658584 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -441.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675410 (E_RNA) where: Base-Base interactions energy: -296.714 where: short stacking energy: -138.254 Base-Backbone interact. energy: -2.323 local terms energy: -142.638002 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -45.377 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -418.787362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.787362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787362 (E_RNA) where: Base-Base interactions energy: -284.371 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.248 local terms energy: -134.168703 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -378.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552496 (E_RNA) where: Base-Base interactions energy: -265.167 where: short stacking energy: -112.322 Base-Backbone interact. energy: -0.184 local terms energy: -113.201651 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -240.084374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.084374 (E_RNA) where: Base-Base interactions energy: -132.475 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.194 local terms energy: -107.415242 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -16.785 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -188.737733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.737733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.737733 (E_RNA) where: Base-Base interactions energy: -101.067 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.850 local terms energy: -86.820082 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -160.248282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.248282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.248282 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.089 local terms energy: -95.332790 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -12.773 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -132.294799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.294799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.294799 (E_RNA) where: Base-Base interactions energy: -57.313 where: short stacking energy: -45.204 Base-Backbone interact. energy: -1.043 local terms energy: -73.939421 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: 0.036 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -463.200557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200557 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.620 local terms energy: -153.680483 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -463.939345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.939345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.939345 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -147.289 Base-Backbone interact. energy: -2.123 local terms energy: -147.884027 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.744 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -444.405331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405331 (E_RNA) where: Base-Base interactions energy: -304.356 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.071 local terms energy: -139.978082 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.966 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -446.269346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269346 (E_RNA) where: Base-Base interactions energy: -304.558 where: short stacking energy: -137.286 Base-Backbone interact. energy: -1.247 local terms energy: -140.464367 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.142 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -407.093617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.093617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.093617 (E_RNA) where: Base-Base interactions energy: -274.149 where: short stacking energy: -115.232 Base-Backbone interact. energy: 0.453 local terms energy: -133.397057 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -399.126256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.126256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.126256 (E_RNA) where: Base-Base interactions energy: -273.499 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.947 local terms energy: -124.680162 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -235.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213842 (E_RNA) where: Base-Base interactions energy: -132.696 where: short stacking energy: -75.742 Base-Backbone interact. energy: 0.326 local terms energy: -102.843904 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -13.329 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -248.021751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021751 (E_RNA) where: Base-Base interactions energy: -151.635 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.172 local terms energy: -96.215331 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -13.249 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -156.250354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.250354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.250354 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -50.597 Base-Backbone interact. energy: -0.106 local terms energy: -92.899382 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -139.464294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.464294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.464294 (E_RNA) where: Base-Base interactions energy: -55.347 where: short stacking energy: -51.404 Base-Backbone interact. energy: -0.193 local terms energy: -83.924618 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -468.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938898 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -145.619 Base-Backbone interact. energy: -2.022 local terms energy: -151.635684 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -45.836 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: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -458.313799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.313799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.313799 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -145.578 Base-Backbone interact. energy: -2.548 local terms energy: -145.729910 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.662 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -447.569312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.569312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.569312 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -136.414 Base-Backbone interact. energy: -1.315 local terms energy: -148.048000 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -437.949594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.949594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.949594 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.921 local terms energy: -148.121935 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -403.507980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.507980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.507980 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.834 local terms energy: -124.247225 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -36.318 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -417.860845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.860845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.860845 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -128.506 Base-Backbone interact. energy: 1.072 local terms energy: -137.805083 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -270.183594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.183594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.183594 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.547 local terms energy: -115.904575 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -19.550 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -217.077603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.077603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.077603 (E_RNA) where: Base-Base interactions energy: -113.243 where: short stacking energy: -61.536 Base-Backbone interact. energy: 0.340 local terms energy: -104.174388 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -135.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.124357 (E_RNA) where: Base-Base interactions energy: -52.719 where: short stacking energy: -40.543 Base-Backbone interact. energy: 1.397 local terms energy: -83.801821 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -128.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.978372 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.292 local terms energy: -83.074322 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -2.893 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -470.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616897 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -139.089 Base-Backbone interact. energy: -2.251 local terms energy: -153.666792 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -46.381 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -455.173089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173089 (E_RNA) where: Base-Base interactions energy: -307.832 where: short stacking energy: -138.619 Base-Backbone interact. energy: -1.383 local terms energy: -145.958289 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.671 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -448.754554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.754554 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.652 local terms energy: -154.459101 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -425.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350950 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.445 local terms energy: -138.388706 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -42.560 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -398.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189421 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.578 local terms energy: -127.544032 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -424.177402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.177402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.177402 (E_RNA) where: Base-Base interactions energy: -287.328 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.696 local terms energy: -136.152518 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -42.244 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -282.211151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.211151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.211151 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.664 local terms energy: -107.830924 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -204.770583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.770583 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.530 local terms energy: -94.646899 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -136.351046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.351046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.351046 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -44.399 Base-Backbone interact. energy: -0.253 local terms energy: -84.795711 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -134.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.051583 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -40.290 Base-Backbone interact. energy: 2.573 local terms energy: -85.666831 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -461.702213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.702213 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -145.099 Base-Backbone interact. energy: -3.121 local terms energy: -146.206389 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -458.189259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.189259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189259 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -147.697 Base-Backbone interact. energy: -2.862 local terms energy: -145.685903 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -44.452 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -450.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724314 (E_RNA) where: Base-Base interactions energy: -304.003 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.094 local terms energy: -146.627778 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.481 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -432.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.649215 (E_RNA) where: Base-Base interactions energy: -295.448 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.579 local terms energy: -136.621901 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -384.361162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.361162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.361162 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.482 local terms energy: -126.302795 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.154 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -406.696611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.696611 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.063 local terms energy: -136.655942 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -266.160423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.160423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.160423 (E_RNA) where: Base-Base interactions energy: -159.155 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.564 local terms energy: -106.441390 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -208.437405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.437405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.437405 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.413 local terms energy: -95.926764 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -144.782314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.782314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.782314 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.366 local terms energy: -87.207273 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -134.583607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.583607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.583607 (E_RNA) where: Base-Base interactions energy: -41.042 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.138 local terms energy: -93.403426 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -461.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911176 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -150.490 Base-Backbone interact. energy: -2.873 local terms energy: -152.093365 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -43.129 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -453.688015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.688015 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.656 local terms energy: -143.071738 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.426 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -460.597695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.597695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.597695 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -138.278 Base-Backbone interact. energy: -2.049 local terms energy: -155.952901 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -44.913 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -419.145770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.145770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.145770 (E_RNA) where: Base-Base interactions energy: -280.365 where: short stacking energy: -122.550 Base-Backbone interact. energy: -1.796 local terms energy: -136.984827 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.109 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -393.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419490 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -124.149 Base-Backbone interact. energy: -1.449 local terms energy: -129.335950 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.485 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -391.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.235451 (E_RNA) where: Base-Base interactions energy: -269.777 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.749 local terms energy: -120.710042 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -33.395 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -231.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.592929 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -77.822 Base-Backbone interact. energy: -0.682 local terms energy: -93.625843 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -15.843 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -232.738002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.738002 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -76.794 Base-Backbone interact. energy: -3.120 local terms energy: -89.891741 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -12.153 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -154.692764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.692764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.692764 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.322 local terms energy: -85.374848 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -0.937 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -127.804725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.804725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.804725 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -40.618 Base-Backbone interact. energy: 1.394 local terms energy: -87.286512 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -2.671 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -447.260220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.260220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.260220 (E_RNA) where: Base-Base interactions energy: -309.981 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.107 local terms energy: -136.172235 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -453.153419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.153419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153419 (E_RNA) where: Base-Base interactions energy: -303.774 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.178 local terms energy: -149.201479 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -42.654 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -439.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775927 (E_RNA) where: Base-Base interactions energy: -285.102 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.665 local terms energy: -154.009066 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.728 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -440.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826427 (E_RNA) where: Base-Base interactions energy: -297.578 where: short stacking energy: -125.965 Base-Backbone interact. energy: -0.494 local terms energy: -142.754341 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.367 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -390.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.112459 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.906 local terms energy: -125.087000 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -417.784018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.784018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.784018 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -123.116 Base-Backbone interact. energy: -1.528 local terms energy: -140.115746 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -40.225 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -237.656481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.656481 (E_RNA) where: Base-Base interactions energy: -129.000 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.339 local terms energy: -108.317528 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -14.950 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -242.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.391416 (E_RNA) where: Base-Base interactions energy: -138.102 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.064 local terms energy: -104.224940 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -137.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.431178 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -29.474 Base-Backbone interact. energy: 0.440 local terms energy: -76.150064 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -12.972 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -124.754265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.754265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.754265 (E_RNA) where: Base-Base interactions energy: -45.015 where: short stacking energy: -43.518 Base-Backbone interact. energy: 2.257 local terms energy: -81.996270 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -4.465 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -468.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292353 (E_RNA) where: Base-Base interactions energy: -314.827 where: short stacking energy: -142.978 Base-Backbone interact. energy: -2.138 local terms energy: -151.326790 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -446.993627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.993627 (E_RNA) where: Base-Base interactions energy: -302.346 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.508 local terms energy: -144.138657 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -438.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.885553 (E_RNA) where: Base-Base interactions energy: -296.117 where: short stacking energy: -128.240 Base-Backbone interact. energy: -2.720 local terms energy: -140.049060 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -37.747 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -421.455067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.455067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.455067 (E_RNA) where: Base-Base interactions energy: -282.385 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.718 local terms energy: -137.352218 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -419.092475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.092475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.092475 (E_RNA) where: Base-Base interactions energy: -289.668 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.785 local terms energy: -128.639957 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -380.766750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.766750 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -113.751 Base-Backbone interact. energy: -1.402 local terms energy: -125.629147 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -253.359587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.359587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.359587 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.278 local terms energy: -106.104599 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -11.840 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -225.010806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.010806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.010806 (E_RNA) where: Base-Base interactions energy: -124.143 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.568 local terms energy: -100.300417 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.592 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -148.545948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.545948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.545948 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -56.417 Base-Backbone interact. energy: 1.251 local terms energy: -81.294464 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -128.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.388189 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -32.651 Base-Backbone interact. energy: 1.411 local terms energy: -97.147632 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -459.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.664836 (E_RNA) where: Base-Base interactions energy: -305.996 where: short stacking energy: -148.237 Base-Backbone interact. energy: -2.225 local terms energy: -151.444389 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -42.509 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -446.185391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.185391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.185391 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.876 local terms energy: -146.207026 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -451.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.008322 (E_RNA) where: Base-Base interactions energy: -309.831 where: short stacking energy: -143.909 Base-Backbone interact. energy: -2.193 local terms energy: -138.983814 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -45.286 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -431.633164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.633164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633164 (E_RNA) where: Base-Base interactions energy: -286.664 where: short stacking energy: -137.442 Base-Backbone interact. energy: -1.069 local terms energy: -143.900262 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -407.111666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.111666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111666 (E_RNA) where: Base-Base interactions energy: -276.685 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.950 local terms energy: -129.475932 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -390.103871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.103871 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.462 local terms energy: -126.830290 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -31.490 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -238.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.801945 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.416 local terms energy: -108.753673 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -213.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162641 (E_RNA) where: Base-Base interactions energy: -119.813 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.520 local terms energy: -92.829653 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -146.624690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.624690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.624690 (E_RNA) where: Base-Base interactions energy: -58.960 where: short stacking energy: -39.496 Base-Backbone interact. energy: 0.849 local terms energy: -88.513530 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -139.627097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.627097 (E_RNA) where: Base-Base interactions energy: -67.621 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.296 local terms energy: -71.710656 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -459.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.975165 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -142.795 Base-Backbone interact. energy: -2.650 local terms energy: -153.973906 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.381 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -439.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776084 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -131.651 Base-Backbone interact. energy: -2.016 local terms energy: -130.777237 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.337 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -442.727294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.727294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727294 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.892 local terms energy: -141.640202 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.967 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -433.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903208 (E_RNA) where: Base-Base interactions energy: -284.797 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.830 local terms energy: -148.276989 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -42.574 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -384.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533250 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.478 local terms energy: -118.088075 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.120 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -375.406024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.406024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.406024 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.022 local terms energy: -122.524090 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -38.244 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -228.513165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.513165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.513165 (E_RNA) where: Base-Base interactions energy: -136.457 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.474 local terms energy: -91.582024 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -260.412948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.412948 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.900 local terms energy: -88.686512 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -141.743678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.743678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.743678 (E_RNA) where: Base-Base interactions energy: -60.238 where: short stacking energy: -48.795 Base-Backbone interact. energy: 0.728 local terms energy: -82.233326 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -5.042 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -143.664122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.664122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.664122 (E_RNA) where: Base-Base interactions energy: -45.540 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.908 local terms energy: -97.216208 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -455.982777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.982777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.982777 (E_RNA) where: Base-Base interactions energy: -302.485 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.970 local terms energy: -152.527693 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -448.247841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.247841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.247841 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.612 local terms energy: -149.377519 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -40.999 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -440.756191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.756191 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -136.663 Base-Backbone interact. energy: -1.827 local terms energy: -138.036184 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -394.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701902 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.430 local terms energy: -129.780903 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -421.089854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.089854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.089854 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -125.457 Base-Backbone interact. energy: -1.254 local terms energy: -139.729884 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -37.687 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -363.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882191 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.610 local terms energy: -123.251431 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -248.563211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.563211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.563211 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.610 local terms energy: -113.304504 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -15.526 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -252.237356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237356 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.081 local terms energy: -110.827438 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -17.363 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: 161 Temperature: 1.300000 Total energy: -145.626790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.626790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.626790 (E_RNA) where: Base-Base interactions energy: -65.982 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.125 local terms energy: -79.519435 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -4.761 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -121.138993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.138993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138993 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.336 local terms energy: -79.252487 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -455.050600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.050600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.050600 (E_RNA) where: Base-Base interactions energy: -310.279 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.227 local terms energy: -144.545071 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -42.191 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -454.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808743 (E_RNA) where: Base-Base interactions energy: -310.910 where: short stacking energy: -141.579 Base-Backbone interact. energy: -1.479 local terms energy: -142.419583 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.428 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -435.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.758285 (E_RNA) where: Base-Base interactions energy: -297.526 where: short stacking energy: -138.453 Base-Backbone interact. energy: -2.082 local terms energy: -136.151031 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -397.839890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839890 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.183 local terms energy: -125.800697 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -424.334208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.334208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334208 (E_RNA) where: Base-Base interactions energy: -285.294 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.148 local terms energy: -138.892244 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -40.976 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -401.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433506 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.044 local terms energy: -141.676830 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -37.200 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -280.259522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.259522 (E_RNA) where: Base-Base interactions energy: -172.415 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.796 local terms energy: -107.048643 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -19.041 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -218.223422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.223422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.223422 (E_RNA) where: Base-Base interactions energy: -126.806 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.506 local terms energy: -90.910987 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -137.143614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.143614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143614 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.681 local terms energy: -95.268152 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -133.521025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.521025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.521025 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.324 local terms energy: -73.876809 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -10.279 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -457.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910901 (E_RNA) where: Base-Base interactions energy: -307.640 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.587 local terms energy: -149.683392 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.514 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -452.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578675 (E_RNA) where: Base-Base interactions energy: -305.165 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.010 local terms energy: -147.403962 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -44.354 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -428.381395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.381395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.381395 (E_RNA) where: Base-Base interactions energy: -288.727 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.939 local terms energy: -138.714973 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -422.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.566463 (E_RNA) where: Base-Base interactions energy: -278.956 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.284 local terms energy: -143.326546 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -39.850 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -371.935201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.935201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.935201 (E_RNA) where: Base-Base interactions energy: -261.504 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.316 local terms energy: -110.115608 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -30.303 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -425.242047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.242047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.242047 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.970 local terms energy: -129.077602 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -305.302071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.302071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.302071 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.163 local terms energy: -118.988548 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -24.897 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -225.213933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.213933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.213933 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.163 local terms energy: -106.972722 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -143.111141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.111141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.111141 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -54.763 Base-Backbone interact. energy: 1.108 local terms energy: -87.732213 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -134.307410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.307410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.307410 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -50.662 Base-Backbone interact. energy: -1.604 local terms energy: -72.412914 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -456.201481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.201481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.201481 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.037 local terms energy: -148.789375 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.937 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -456.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.347855 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.320 local terms energy: -154.170826 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.542 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: 164 Temperature: 1.000000 Total energy: -446.341010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.341010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.341010 (E_RNA) where: Base-Base interactions energy: -296.225 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.116 local terms energy: -149.999174 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -440.110689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.110689 (E_RNA) where: Base-Base interactions energy: -296.271 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.433 local terms energy: -143.407346 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -43.470 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -422.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.224447 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.497 local terms energy: -132.798066 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.175 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -385.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451656 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -123.140 Base-Backbone interact. energy: 0.688 local terms energy: -121.730249 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -340.259167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.259167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.259167 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.760 local terms energy: -112.918043 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.094 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -217.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598766 (E_RNA) where: Base-Base interactions energy: -120.013 where: short stacking energy: -62.992 Base-Backbone interact. energy: 1.966 local terms energy: -99.551497 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -8.456 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -147.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.610315 (E_RNA) where: Base-Base interactions energy: -59.419 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.166 local terms energy: -88.024771 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -10.925 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -129.862626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.862626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.862626 (E_RNA) where: Base-Base interactions energy: -52.049 where: short stacking energy: -39.966 Base-Backbone interact. energy: 0.961 local terms energy: -78.774733 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -467.137881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137881 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.502 local terms energy: -157.054685 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -457.397881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397881 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -140.464 Base-Backbone interact. energy: -1.776 local terms energy: -154.916711 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -448.279174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.279174 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -140.725 Base-Backbone interact. energy: 0.426 local terms energy: -149.480481 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -41.601 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -435.668810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.668810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.668810 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -123.374 Base-Backbone interact. energy: -1.702 local terms energy: -144.321212 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -38.598 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -427.308151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.308151 (E_RNA) where: Base-Base interactions energy: -289.365 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.530 local terms energy: -136.413595 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -44.186 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -370.561730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.561730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561730 (E_RNA) where: Base-Base interactions energy: -252.173 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.239 local terms energy: -118.149018 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -367.397488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.397488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.397488 (E_RNA) where: Base-Base interactions energy: -244.590 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.565 local terms energy: -122.242284 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -28.376 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -237.567897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.567897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.567897 (E_RNA) where: Base-Base interactions energy: -143.374 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.452 local terms energy: -93.741733 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -9.338 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -138.674731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.674731 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -41.721 Base-Backbone interact. energy: -0.654 local terms energy: -85.122652 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -132.994509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.994509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.994509 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -44.903 Base-Backbone interact. energy: 1.566 local terms energy: -85.903161 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -472.906362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.906362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906362 (E_RNA) where: Base-Base interactions energy: -307.122 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.637 local terms energy: -164.147963 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.511 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -449.835852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835852 (E_RNA) where: Base-Base interactions energy: -307.047 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.575 local terms energy: -142.213542 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -439.116784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.116784 (E_RNA) where: Base-Base interactions energy: -294.075 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.902 local terms energy: -144.140191 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -40.506 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -447.295878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295878 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.660 local terms energy: -147.885073 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -422.019401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.019401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.019401 (E_RNA) where: Base-Base interactions energy: -280.501 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.024 local terms energy: -141.494510 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -42.612 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -376.421048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421048 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.157 local terms energy: -128.294244 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.670 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: 166 Temperature: 1.200000 Total energy: -282.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442163 (E_RNA) where: Base-Base interactions energy: -179.784 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.793 local terms energy: -101.865198 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -14.839 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -214.583894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.583894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583894 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -75.183 Base-Backbone interact. energy: -1.110 local terms energy: -85.760103 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.102 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -128.114555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.114555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.114555 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -36.816 Base-Backbone interact. energy: 0.124 local terms energy: -87.992674 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -123.955835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.955835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.955835 (E_RNA) where: Base-Base interactions energy: -50.627 where: short stacking energy: -31.476 Base-Backbone interact. energy: -0.035 local terms energy: -73.293907 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 5.240 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -465.849948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.849948 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.473 local terms energy: -147.916156 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -43.503 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -445.606507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.606507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.606507 (E_RNA) where: Base-Base interactions energy: -308.909 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.141 local terms energy: -136.557415 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -435.651816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.651816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.651816 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -128.605 Base-Backbone interact. energy: -0.545 local terms energy: -134.053408 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -42.829 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -426.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.138681 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -126.127 Base-Backbone interact. energy: -1.540 local terms energy: -130.236358 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -426.607891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.607891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.607891 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.901 local terms energy: -132.882591 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -380.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358549 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.062 local terms energy: -127.483098 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -265.084930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.084930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.084930 (E_RNA) where: Base-Base interactions energy: -157.757 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.963 local terms energy: -106.364085 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -233.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.051885 (E_RNA) where: Base-Base interactions energy: -137.421 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.345 local terms energy: -95.285706 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -145.738907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.738907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.738907 (E_RNA) where: Base-Base interactions energy: -55.351 where: short stacking energy: -40.115 Base-Backbone interact. energy: -0.117 local terms energy: -90.270912 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.567 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -123.001958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.001958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.001958 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -39.236 Base-Backbone interact. energy: -1.017 local terms energy: -74.198124 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.530 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -447.332352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.332352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.332352 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.577 local terms energy: -136.058709 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -451.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400684 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -141.308 Base-Backbone interact. energy: -1.427 local terms energy: -142.608448 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -44.341 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -421.380021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.380021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.380021 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.066 local terms energy: -138.741612 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -35.477 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -424.447786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.447786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.447786 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.029 local terms energy: -136.761353 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -426.130073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.130073 (E_RNA) where: Base-Base interactions energy: -294.556 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.722 local terms energy: -130.851852 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.793 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: 168 Temperature: 1.150000 Total energy: -355.936708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.936708 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.566 local terms energy: -118.467539 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -289.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.816399 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -87.504 Base-Backbone interact. energy: -2.142 local terms energy: -113.526455 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -19.006 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -255.666022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666022 (E_RNA) where: Base-Base interactions energy: -146.420 where: short stacking energy: -86.961 Base-Backbone interact. energy: -1.181 local terms energy: -108.064947 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -18.513 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -150.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.301284 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.110 local terms energy: -88.915706 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -144.208523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.208523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.208523 (E_RNA) where: Base-Base interactions energy: -61.448 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.496 local terms energy: -82.264848 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -450.947715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.947715 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.124 local terms energy: -141.226625 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.489 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -451.960431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.960431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.960431 (E_RNA) where: Base-Base interactions energy: -295.433 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.354 local terms energy: -156.173286 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.642 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -444.881026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881026 (E_RNA) where: Base-Base interactions energy: -299.531 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.303 local terms energy: -145.046970 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -41.189 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -434.702346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.702346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.702346 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -136.627 Base-Backbone interact. energy: -3.142 local terms energy: -141.098412 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -41.106 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -399.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.691996 (E_RNA) where: Base-Base interactions energy: -268.589 where: short stacking energy: -115.523 Base-Backbone interact. energy: -2.661 local terms energy: -128.442041 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -364.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.812261 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.076 local terms energy: -119.931861 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -371.498091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.498091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.498091 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.521 local terms energy: -126.135741 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -36.488 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -184.027552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027552 (E_RNA) where: Base-Base interactions energy: -93.112 where: short stacking energy: -67.795 Base-Backbone interact. energy: 0.421 local terms energy: -91.337054 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -211.039614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.039614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039614 (E_RNA) where: Base-Base interactions energy: -121.029 where: short stacking energy: -63.179 Base-Backbone interact. energy: 0.023 local terms energy: -90.033495 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -131.976680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.976680 (E_RNA) where: Base-Base interactions energy: -45.304 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.426 local terms energy: -86.246234 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.235 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -464.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.570616 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -147.217 Base-Backbone interact. energy: -2.149 local terms energy: -150.466578 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 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: -295.169 where: short stacking energy: -130.672 Base-Backbone interact. energy: -1.395 local terms energy: -142.595068 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.905 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -433.495559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.495559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.495559 (E_RNA) where: Base-Base interactions energy: -295.696 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.229 local terms energy: -137.570992 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -439.872706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.872706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.872706 (E_RNA) where: Base-Base interactions energy: -299.668 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.695 local terms energy: -139.509713 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -39.771 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -405.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.585103 (E_RNA) where: Base-Base interactions energy: -265.919 where: short stacking energy: -130.884 Base-Backbone interact. energy: -2.159 local terms energy: -137.506905 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -339.989106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.989106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.989106 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.291 local terms energy: -102.106284 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -385.475150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475150 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.130 local terms energy: -134.915302 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -42.216 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: 170 Temperature: 1.250000 Total energy: -146.387641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.387641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.387641 (E_RNA) where: Base-Base interactions energy: -51.157 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.075 local terms energy: -95.155220 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -7.568 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -146.199214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.199214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.199214 (E_RNA) where: Base-Base interactions energy: -53.476 where: short stacking energy: -48.962 Base-Backbone interact. energy: -0.350 local terms energy: -92.373448 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -218.554138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554138 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -71.084 Base-Backbone interact. energy: 1.940 local terms energy: -90.397835 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -452.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.962087 (E_RNA) where: Base-Base interactions energy: -306.473 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.392 local terms energy: -146.097870 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -447.780731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.780731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.780731 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -137.329 Base-Backbone interact. energy: -1.605 local terms energy: -152.124823 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -435.435527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435527 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -137.242 Base-Backbone interact. energy: -1.093 local terms energy: -137.522742 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -450.298928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.298928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.298928 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -124.958 Base-Backbone interact. energy: -3.440 local terms energy: -150.327298 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -397.690969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.690969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.690969 (E_RNA) where: Base-Base interactions energy: -263.740 where: short stacking energy: -136.478 Base-Backbone interact. energy: -1.704 local terms energy: -132.246501 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.964 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -383.120926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.120926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120926 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.003 local terms energy: -132.914685 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -34.272 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -375.961398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.961398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.961398 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -115.761 Base-Backbone interact. energy: 1.597 local terms energy: -119.579909 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -30.222 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -161.294462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.294462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.294462 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.168 local terms energy: -97.535712 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -14.900 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -151.466710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.466710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.466710 (E_RNA) where: Base-Base interactions energy: -61.746 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.600 local terms energy: -89.120708 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -184.586002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.586002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.586002 (E_RNA) where: Base-Base interactions energy: -94.406 where: short stacking energy: -51.698 Base-Backbone interact. energy: -2.470 local terms energy: -87.709579 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -3.700 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: 172 Temperature: 0.900000 Total energy: -456.344875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.344875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344875 (E_RNA) where: Base-Base interactions energy: -307.903 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.212 local terms energy: -148.230111 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -44.265 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: 172 Temperature: 0.950000 Total energy: -452.499754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.499754 (E_RNA) where: Base-Base interactions energy: -311.907 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.577 local terms energy: -140.015290 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.807 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: 172 Temperature: 1.000000 Total energy: -446.180653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.180653 (E_RNA) where: Base-Base interactions energy: -297.485 where: short stacking energy: -132.149 Base-Backbone interact. energy: -1.989 local terms energy: -146.707250 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -44.023 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -431.094012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.094012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.094012 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -128.740 Base-Backbone interact. energy: -1.693 local terms energy: -137.903007 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -41.945 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -405.203792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.203792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.203792 (E_RNA) where: Base-Base interactions energy: -271.113 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.710 local terms energy: -133.380756 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.592 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -383.124912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124912 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -114.786 Base-Backbone interact. energy: -1.979 local terms energy: -127.463651 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -348.264399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.264399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264399 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.487 local terms energy: -109.711293 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -159.319118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.319118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.319118 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -57.913 Base-Backbone interact. energy: 2.967 local terms energy: -93.905953 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -10.128 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -209.075931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075931 (E_RNA) where: Base-Base interactions energy: -118.271 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.039 local terms energy: -90.766007 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -123.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.284167 (E_RNA) where: Base-Base interactions energy: -47.696 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.216 local terms energy: -75.372583 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -466.728351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728351 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -143.450 Base-Backbone interact. energy: -1.815 local terms energy: -155.299592 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -45.521 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -447.754580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.754580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.754580 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.771 local terms energy: -146.058334 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -439.503195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.503195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.503195 (E_RNA) where: Base-Base interactions energy: -297.896 where: short stacking energy: -132.524 Base-Backbone interact. energy: -1.758 local terms energy: -139.849435 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -423.157338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.157338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157338 (E_RNA) where: Base-Base interactions energy: -298.589 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.518 local terms energy: -124.050391 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -392.137178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137178 (E_RNA) where: Base-Base interactions energy: -261.844 where: short stacking energy: -125.973 Base-Backbone interact. energy: 1.143 local terms energy: -131.435974 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -32.202 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -376.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.002967 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.329 local terms energy: -114.214297 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -346.627921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.627921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627921 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.214 local terms energy: -119.234258 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -22.419 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -158.738231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.738231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.738231 (E_RNA) where: Base-Base interactions energy: -54.166 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.742 local terms energy: -103.829496 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -146.826952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.826952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.826952 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.410 local terms energy: -87.873222 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -122.556290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.556290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.556290 (E_RNA) where: Base-Base interactions energy: -59.676 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.581 local terms energy: -62.300124 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: 5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -459.755007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755007 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -138.792 Base-Backbone interact. energy: -1.365 local terms energy: -143.751946 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.775 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: 174 Temperature: 0.950000 Total energy: -448.910387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.910387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.910387 (E_RNA) where: Base-Base interactions energy: -306.409 where: short stacking energy: -150.309 Base-Backbone interact. energy: -1.406 local terms energy: -141.094914 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -439.422740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422740 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.334 local terms energy: -143.068914 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -433.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.037886 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -122.131 Base-Backbone interact. energy: -2.062 local terms energy: -138.973245 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.671 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -380.534931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.534931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.534931 (E_RNA) where: Base-Base interactions energy: -253.289 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.706 local terms energy: -126.539105 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -375.269028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.269028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.269028 (E_RNA) where: Base-Base interactions energy: -241.153 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.940 local terms energy: -133.176293 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -188.370710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.370710 (E_RNA) where: Base-Base interactions energy: -88.800 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.249 local terms energy: -99.322055 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -15.335 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -294.723377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723377 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.644 local terms energy: -107.178938 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -21.587 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -143.895159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.895159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.895159 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -51.464 Base-Backbone interact. energy: -0.500 local terms energy: -81.707836 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -135.309913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.309913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.309913 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.188 local terms energy: -82.690771 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -10.928 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -466.757658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.757658 (E_RNA) where: Base-Base interactions energy: -316.823 where: short stacking energy: -141.219 Base-Backbone interact. energy: -1.499 local terms energy: -148.435699 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -38.908 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -449.580343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.580343 (E_RNA) where: Base-Base interactions energy: -304.232 where: short stacking energy: -130.633 Base-Backbone interact. energy: -3.078 local terms energy: -142.270407 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.248 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -436.818788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.818788 (E_RNA) where: Base-Base interactions energy: -293.370 where: short stacking energy: -136.507 Base-Backbone interact. energy: -1.589 local terms energy: -141.859916 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.954 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -440.165376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.165376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.165376 (E_RNA) where: Base-Base interactions energy: -299.593 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.668 local terms energy: -139.904314 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -423.605913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.605913 (E_RNA) where: Base-Base interactions energy: -290.383 where: short stacking energy: -134.437 Base-Backbone interact. energy: -1.338 local terms energy: -131.885495 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.285 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -371.248495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.248495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.248495 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.293 local terms energy: -121.797737 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.882 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -204.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888859 (E_RNA) where: Base-Base interactions energy: -100.167 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.914 local terms energy: -103.808015 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -274.643604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.643604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.643604 (E_RNA) where: Base-Base interactions energy: -177.465 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.636 local terms energy: -96.542327 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -13.446 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: 175 Temperature: 1.300000 Total energy: -130.774975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.774975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.774975 (E_RNA) where: Base-Base interactions energy: -46.100 where: short stacking energy: -45.203 Base-Backbone interact. energy: 1.219 local terms energy: -85.893786 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -151.170251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.170251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.170251 (E_RNA) where: Base-Base interactions energy: -69.344 where: short stacking energy: -59.342 Base-Backbone interact. energy: 2.052 local terms energy: -83.878075 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -461.012574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012574 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.656 local terms energy: -146.502150 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.701 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -455.980459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.980459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.980459 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.353 local terms energy: -146.036460 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -40.164 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -445.653070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.653070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.653070 (E_RNA) where: Base-Base interactions energy: -306.287 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.527 local terms energy: -138.839665 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -41.252 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -439.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.519323 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -140.080 Base-Backbone interact. energy: -1.002 local terms energy: -138.759161 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -346.336560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.336560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.336560 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.985 local terms energy: -125.863245 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -418.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.082704 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -123.543 Base-Backbone interact. energy: -2.482 local terms energy: -137.023665 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -40.608 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -251.861245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861245 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -75.039 Base-Backbone interact. energy: 2.299 local terms energy: -111.359692 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -14.823 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -217.589910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.589910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.589910 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.198 local terms energy: -89.129460 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -18.723 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -146.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128919 (E_RNA) where: Base-Base interactions energy: -53.002 where: short stacking energy: -53.002 Base-Backbone interact. energy: 0.299 local terms energy: -93.425732 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -122.479005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479005 (E_RNA) where: Base-Base interactions energy: -50.022 where: short stacking energy: -33.969 Base-Backbone interact. energy: 1.810 local terms energy: -74.267760 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -467.239187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239187 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.117 local terms energy: -150.930550 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.624 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -449.042662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042662 (E_RNA) where: Base-Base interactions energy: -310.945 where: short stacking energy: -144.085 Base-Backbone interact. energy: -2.362 local terms energy: -135.735822 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.409 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: 177 Temperature: 1.000000 Total energy: -444.572453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.572453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.572453 (E_RNA) where: Base-Base interactions energy: -304.743 where: short stacking energy: -126.883 Base-Backbone interact. energy: -1.908 local terms energy: -137.921838 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -37.458 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -439.906612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.906612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.906612 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.589 local terms energy: -130.027526 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -43.043 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -350.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549980 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -103.370 Base-Backbone interact. energy: -0.271 local terms energy: -127.273575 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -29.946 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -423.158732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.158732 (E_RNA) where: Base-Base interactions energy: -293.599 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.687 local terms energy: -128.872470 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.092115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.092115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.092115 (E_RNA) where: Base-Base interactions energy: -162.442 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.412 local terms energy: -104.237686 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -183.216682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.216682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.216682 (E_RNA) where: Base-Base interactions energy: -80.103 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.863 local terms energy: -102.250115 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -141.512140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.512140 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -38.994 Base-Backbone interact. energy: -0.296 local terms energy: -92.702067 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -139.847974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.847974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.847974 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.721 local terms energy: -74.636391 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -469.533190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.533190 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -138.755 Base-Backbone interact. energy: -1.790 local terms energy: -148.850049 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -44.506 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: 178 Temperature: 0.950000 Total energy: -451.847543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.847543 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -130.946 Base-Backbone interact. energy: -2.839 local terms energy: -146.029979 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -426.684089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684089 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.540 local terms energy: -138.091761 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -436.214044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.214044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.214044 (E_RNA) where: Base-Base interactions energy: -287.846 where: short stacking energy: -118.950 Base-Backbone interact. energy: -1.690 local terms energy: -146.677884 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -434.786567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786567 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.636 local terms energy: -134.791360 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -39.888 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -346.838785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.838785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.838785 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.181 local terms energy: -115.590637 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -252.223400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.223400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.223400 (E_RNA) where: Base-Base interactions energy: -155.093 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.304 local terms energy: -96.825993 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -153.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.473335 (E_RNA) where: Base-Base interactions energy: -67.240 where: short stacking energy: -45.712 Base-Backbone interact. energy: 1.429 local terms energy: -87.661755 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -3.173 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: 178 Temperature: 1.300000 Total energy: -132.925445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925445 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.307 local terms energy: -80.404897 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -128.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.144847 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -33.216 Base-Backbone interact. energy: -0.312 local terms energy: -93.773312 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -469.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740821 (E_RNA) where: Base-Base interactions energy: -314.066 where: short stacking energy: -140.112 Base-Backbone interact. energy: -1.296 local terms energy: -154.378061 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.967 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -445.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.508429 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -136.255 Base-Backbone interact. energy: -1.547 local terms energy: -136.601403 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.620 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -448.427845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.427845 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.016 local terms energy: -142.876919 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -42.487 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -427.877510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877510 (E_RNA) where: Base-Base interactions energy: -285.869 where: short stacking energy: -126.063 Base-Backbone interact. energy: -1.533 local terms energy: -140.474724 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.775 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -417.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.300001 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.813 local terms energy: -127.612410 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -40.630 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -355.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.009412 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.960 local terms energy: -128.548195 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -31.771 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -248.095823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.095823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.095823 (E_RNA) where: Base-Base interactions energy: -147.448 where: short stacking energy: -78.691 Base-Backbone interact. energy: -1.254 local terms energy: -99.394088 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -149.914541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.914541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.914541 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -50.102 Base-Backbone interact. energy: -2.177 local terms energy: -91.650542 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -3.545 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -144.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249316 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -61.349 Base-Backbone interact. energy: -1.098 local terms energy: -81.803019 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -6.695 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -123.810430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.810430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.810430 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.258 local terms energy: -81.359387 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: 2.321 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -450.677572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.677572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.677572 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.724 local terms energy: -150.814189 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -37.525 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -458.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.700098 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.684 local terms energy: -148.826349 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -439.071129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071129 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.439 local terms energy: -138.708448 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -428.655110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.655110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.655110 (E_RNA) where: Base-Base interactions energy: -286.921 where: short stacking energy: -127.696 Base-Backbone interact. energy: -1.437 local terms energy: -140.297086 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -41.556 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: 180 Temperature: 1.100000 Total energy: -388.263133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263133 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.100 local terms energy: -117.606988 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -32.580 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -387.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287786 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.753 local terms energy: -122.596465 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -217.492215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.492215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.492215 (E_RNA) where: Base-Base interactions energy: -125.202 where: short stacking energy: -59.208 Base-Backbone interact. energy: 0.495 local terms energy: -92.785528 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -158.776040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.776040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.776040 (E_RNA) where: Base-Base interactions energy: -70.888 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.300 local terms energy: -87.587692 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -5.474 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -140.674801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.674801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.674801 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.446 local terms energy: -88.912186 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -6.526 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: 180 Temperature: 1.350000 Total energy: -125.957283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.957283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.957283 (E_RNA) where: Base-Base interactions energy: -37.368 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.579 local terms energy: -88.010386 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -455.512956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.512956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.512956 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -131.045 Base-Backbone interact. energy: -1.131 local terms energy: -146.138081 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -38.688 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -454.188675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.188675 (E_RNA) where: Base-Base interactions energy: -302.789 where: short stacking energy: -141.594 Base-Backbone interact. energy: -1.710 local terms energy: -149.689503 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -41.521 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -431.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339280 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.735 local terms energy: -148.901631 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -41.869 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: 181 Temperature: 1.050000 Total energy: -452.892137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.892137 (E_RNA) where: Base-Base interactions energy: -313.038 where: short stacking energy: -145.045 Base-Backbone interact. energy: -1.859 local terms energy: -137.994894 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -401.517710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.517710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517710 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -125.498 Base-Backbone interact. energy: -1.055 local terms energy: -128.899493 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -373.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587786 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.235 local terms energy: -141.544110 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -226.126622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.126622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.126622 (E_RNA) where: Base-Base interactions energy: -134.492 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.728 local terms energy: -90.907140 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -9.237 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -162.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293264 (E_RNA) where: Base-Base interactions energy: -67.236 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.783 local terms energy: -94.273990 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -5.346 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -125.618665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.618665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.618665 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.177 local terms energy: -81.630259 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: 3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -132.315907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.315907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315907 (E_RNA) where: Base-Base interactions energy: -51.681 where: short stacking energy: -35.187 Base-Backbone interact. energy: 0.101 local terms energy: -80.735301 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -453.168324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.168324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.168324 (E_RNA) where: Base-Base interactions energy: -303.082 where: short stacking energy: -142.204 Base-Backbone interact. energy: -1.554 local terms energy: -148.532551 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -40.647 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -461.517156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517156 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -142.537 Base-Backbone interact. energy: -2.770 local terms energy: -154.483581 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -44.833 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -450.288831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.288831 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.713 local terms energy: -136.872454 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.326 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -428.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.034851 (E_RNA) where: Base-Base interactions energy: -285.635 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.830 local terms energy: -141.570305 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.804 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -408.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.559466 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.887 local terms energy: -134.574813 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -37.984 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -376.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235274 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.496 local terms energy: -134.844864 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -31.348 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -229.923208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923208 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.997 local terms energy: -92.743558 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -152.839611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.839611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.839611 (E_RNA) where: Base-Base interactions energy: -62.825 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.418 local terms energy: -89.596580 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -135.424960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.424960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.424960 (E_RNA) where: Base-Base interactions energy: -56.855 where: short stacking energy: -37.965 Base-Backbone interact. energy: 0.283 local terms energy: -78.853047 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -139.458708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.458708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.458708 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.976 local terms energy: -90.408814 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -5.276 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -465.014148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014148 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -145.615 Base-Backbone interact. energy: -1.078 local terms energy: -147.790882 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.370 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -460.289167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.289167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289167 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -141.408 Base-Backbone interact. energy: -1.064 local terms energy: -152.726399 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -44.068 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -444.811084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.811084 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -132.167 Base-Backbone interact. energy: -2.698 local terms energy: -142.057772 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -427.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.998579 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.005 local terms energy: -139.961619 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.823 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -412.038222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038222 (E_RNA) where: Base-Base interactions energy: -287.230 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.442 local terms energy: -124.365466 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -38.872 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: 183 Temperature: 1.150000 Total energy: -353.581820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.581820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.581820 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.651 local terms energy: -119.450952 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -238.461564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.461564 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.399 local terms energy: -92.667708 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -8.685 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -169.270157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.270157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.270157 (E_RNA) where: Base-Base interactions energy: -91.298 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.505 local terms energy: -77.467841 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -1.400 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -140.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.273694 (E_RNA) where: Base-Base interactions energy: -60.765 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.404 local terms energy: -79.104770 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -134.777502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.777502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.777502 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.206 local terms energy: -82.030983 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -466.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976597 (E_RNA) where: Base-Base interactions energy: -323.474 where: short stacking energy: -148.405 Base-Backbone interact. energy: -2.021 local terms energy: -141.481538 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -42.576 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -458.350770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.350770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.350770 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -145.897 Base-Backbone interact. energy: -1.602 local terms energy: -147.320298 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -40.822 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -443.194371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.194371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.194371 (E_RNA) where: Base-Base interactions energy: -305.579 where: short stacking energy: -128.030 Base-Backbone interact. energy: -1.815 local terms energy: -135.800119 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -42.221 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -444.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191236 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -133.500 Base-Backbone interact. energy: -1.331 local terms energy: -146.524928 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.621 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -424.253879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.253879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.253879 (E_RNA) where: Base-Base interactions energy: -280.347 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.708 local terms energy: -143.198947 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -376.418152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.418152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.418152 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -114.114 Base-Backbone interact. energy: -1.751 local terms energy: -121.737552 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -29.670 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -243.726867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.726867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.726867 (E_RNA) where: Base-Base interactions energy: -138.270 where: short stacking energy: -81.746 Base-Backbone interact. energy: -2.116 local terms energy: -103.340623 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -157.546771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.546771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.546771 (E_RNA) where: Base-Base interactions energy: -63.674 where: short stacking energy: -50.567 Base-Backbone interact. energy: 0.782 local terms energy: -94.655001 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -158.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.967914 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.199 local terms energy: -90.675869 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -152.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.493639 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -49.265 Base-Backbone interact. energy: -1.345 local terms energy: -85.667215 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -3.620 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -459.413269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413269 (E_RNA) where: Base-Base interactions energy: -314.600 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.433 local terms energy: -144.380388 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -453.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310426 (E_RNA) where: Base-Base interactions energy: -298.947 where: short stacking energy: -132.586 Base-Backbone interact. energy: -1.717 local terms energy: -152.645971 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -461.040409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040409 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -150.323 Base-Backbone interact. energy: -1.494 local terms energy: -145.228035 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -448.050858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.050858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.050858 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -146.500 Base-Backbone interact. energy: -1.010 local terms energy: -145.932611 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -416.157316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.157316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.157316 (E_RNA) where: Base-Base interactions energy: -284.364 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.006 local terms energy: -131.786790 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -374.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.302656 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -109.318 Base-Backbone interact. energy: -1.400 local terms energy: -131.743913 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -243.062456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.062456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.062456 (E_RNA) where: Base-Base interactions energy: -137.686 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.129 local terms energy: -105.247540 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -14.348 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -146.288914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.288914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.288914 (E_RNA) where: Base-Base interactions energy: -57.913 where: short stacking energy: -33.459 Base-Backbone interact. energy: -0.227 local terms energy: -88.148615 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: 1.198 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -151.040188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.040188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.040188 (E_RNA) where: Base-Base interactions energy: -68.133 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.271 local terms energy: -82.635805 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -8.140 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: 185 Temperature: 1.350000 Total energy: -133.861666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.861666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.861666 (E_RNA) where: Base-Base interactions energy: -53.255 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.679 local terms energy: -79.927794 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -457.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.047525 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -138.355 Base-Backbone interact. energy: -1.601 local terms energy: -148.790436 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -445.439344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.439344 (E_RNA) where: Base-Base interactions energy: -304.775 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.369 local terms energy: -140.295170 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -438.120046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.120046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.120046 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -137.625 Base-Backbone interact. energy: -1.644 local terms energy: -134.059432 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -443.110651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.110651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.110651 (E_RNA) where: Base-Base interactions energy: -296.073 where: short stacking energy: -137.290 Base-Backbone interact. energy: -1.031 local terms energy: -146.006305 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -386.971035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971035 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -118.438 Base-Backbone interact. energy: -1.375 local terms energy: -137.266105 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.617 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -390.271872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.271872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.271872 (E_RNA) where: Base-Base interactions energy: -259.251 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.494 local terms energy: -130.526394 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.827 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -237.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.733158 (E_RNA) where: Base-Base interactions energy: -129.095 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.294 local terms energy: -108.343944 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -167.255155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.255155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.255155 (E_RNA) where: Base-Base interactions energy: -65.696 where: short stacking energy: -50.410 Base-Backbone interact. energy: -0.283 local terms energy: -101.275866 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -147.904524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.904524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.904524 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -52.498 Base-Backbone interact. energy: -1.267 local terms energy: -90.552471 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -144.847822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.847822 (E_RNA) where: Base-Base interactions energy: -64.569 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.989 local terms energy: -79.289333 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -8.980 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -463.189354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189354 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.111 local terms energy: -151.644985 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.062 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -443.930425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.930425 (E_RNA) where: Base-Base interactions energy: -303.154 where: short stacking energy: -131.014 Base-Backbone interact. energy: -1.983 local terms energy: -138.792658 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -43.758 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -447.898920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.898920 (E_RNA) where: Base-Base interactions energy: -297.449 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.232 local terms energy: -150.217797 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -40.771 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -452.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.005994 (E_RNA) where: Base-Base interactions energy: -300.058 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.223 local terms energy: -151.725159 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -393.745333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.745333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745333 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.111 local terms energy: -136.444337 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -35.314 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -390.182262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182262 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.589 local terms energy: -117.106874 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.067 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -236.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.806030 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -87.627 Base-Backbone interact. energy: 3.229 local terms energy: -102.832637 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -143.577385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.577385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.577385 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -47.046 Base-Backbone interact. energy: -0.312 local terms energy: -91.870273 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -134.796951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.796951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.796951 (E_RNA) where: Base-Base interactions energy: -51.424 where: short stacking energy: -45.227 Base-Backbone interact. energy: -0.489 local terms energy: -82.884197 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -6.156 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -147.240119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.240119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.240119 (E_RNA) where: Base-Base interactions energy: -73.577 where: short stacking energy: -39.462 Base-Backbone interact. energy: 0.175 local terms energy: -73.838697 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: 1.391 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -459.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184725 (E_RNA) where: Base-Base interactions energy: -307.768 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.730 local terms energy: -150.686919 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -453.761973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.761973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.761973 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -138.662 Base-Backbone interact. energy: -2.581 local terms energy: -148.202047 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.984 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -449.258675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.258675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.258675 (E_RNA) where: Base-Base interactions energy: -293.708 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.016 local terms energy: -155.534889 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -437.989815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.989815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.989815 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -134.569 Base-Backbone interact. energy: -2.246 local terms energy: -135.606421 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -44.387 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -410.693076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.693076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.693076 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -133.362 Base-Backbone interact. energy: -1.161 local terms energy: -131.603784 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -405.675738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.675738 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.124 local terms energy: -131.447197 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -245.764152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.764152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.764152 (E_RNA) where: Base-Base interactions energy: -136.597 where: short stacking energy: -88.865 Base-Backbone interact. energy: -1.719 local terms energy: -107.447621 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -153.689019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.689019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.689019 (E_RNA) where: Base-Base interactions energy: -53.879 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.879 local terms energy: -98.930851 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -140.597678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.597678 (E_RNA) where: Base-Base interactions energy: -55.395 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.670 local terms energy: -84.533257 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: 1.228 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -126.414808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.414808 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.144 local terms energy: -84.837399 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: 0.269 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -464.660788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.660788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.660788 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.449 local terms energy: -158.776917 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -45.367 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -447.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814118 (E_RNA) where: Base-Base interactions energy: -300.726 where: short stacking energy: -137.098 Base-Backbone interact. energy: -1.166 local terms energy: -145.923024 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.653 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -443.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.631753 (E_RNA) where: Base-Base interactions energy: -283.833 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.094 local terms energy: -159.704343 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -43.791 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -432.981893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981893 (E_RNA) where: Base-Base interactions energy: -285.092 where: short stacking energy: -132.645 Base-Backbone interact. energy: -1.242 local terms energy: -146.647216 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -410.305094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.305094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.305094 (E_RNA) where: Base-Base interactions energy: -277.139 where: short stacking energy: -125.804 Base-Backbone interact. energy: -1.660 local terms energy: -131.506321 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -392.832649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832649 (E_RNA) where: Base-Base interactions energy: -262.567 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.229 local terms energy: -130.035896 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.687 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -232.135115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.135115 (E_RNA) where: Base-Base interactions energy: -129.450 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.184 local terms energy: -102.501203 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -12.825 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: 189 Temperature: 1.250000 Total energy: -182.421314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.421314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.421314 (E_RNA) where: Base-Base interactions energy: -92.607 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.864 local terms energy: -88.950277 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -141.323346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.323346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.323346 (E_RNA) where: Base-Base interactions energy: -56.005 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.715 local terms energy: -84.603423 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -18.588 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -126.352012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.352012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.352012 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -35.896 Base-Backbone interact. energy: -1.378 local terms energy: -76.174704 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: 3.391 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -453.947166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.947166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947166 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -133.711 Base-Backbone interact. energy: -1.635 local terms energy: -143.496065 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.218 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -449.971411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.971411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.971411 (E_RNA) where: Base-Base interactions energy: -311.068 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.993 local terms energy: -137.910428 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -438.250066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.250066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.250066 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.201 local terms energy: -139.883451 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -436.772730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772730 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.056 local terms energy: -148.025878 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.482 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -404.598971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.598971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.598971 (E_RNA) where: Base-Base interactions energy: -279.396 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.043 local terms energy: -125.159383 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -420.320681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.320681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.320681 (E_RNA) where: Base-Base interactions energy: -287.184 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.005 local terms energy: -133.131583 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -38.771 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -241.060318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.060318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.060318 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.269 local terms energy: -101.809934 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.904 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: 190 Temperature: 1.250000 Total energy: -150.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.017164 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.075 local terms energy: -89.114267 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -134.434149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.434149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.434149 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.939 local terms energy: -88.478780 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.830 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -148.941452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.941452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.941452 (E_RNA) where: Base-Base interactions energy: -59.745 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.289 local terms energy: -88.908385 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.072 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -453.511571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.511571 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.194 local terms energy: -126.809853 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -40.506 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -448.541050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.541050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.541050 (E_RNA) where: Base-Base interactions energy: -301.211 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.705 local terms energy: -146.624591 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -415.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577623 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.625 local terms energy: -143.628096 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.811 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -436.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.727997 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.471 local terms energy: -141.639434 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -439.477910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.477910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.477910 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -126.773 Base-Backbone interact. energy: -1.847 local terms energy: -145.198205 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -33.367 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: 191 Temperature: 1.150000 Total energy: -429.797149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797149 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.490 local terms energy: -132.523377 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -39.750 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -254.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062135 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -92.977 Base-Backbone interact. energy: 1.601 local terms energy: -109.619945 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -174.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812267 (E_RNA) where: Base-Base interactions energy: -88.745 where: short stacking energy: -43.411 Base-Backbone interact. energy: 1.057 local terms energy: -87.124672 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -6.812 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -136.875301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875301 (E_RNA) where: Base-Base interactions energy: -44.867 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.719 local terms energy: -91.289368 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: 2.126 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -127.497598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.497598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.497598 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -45.836 Base-Backbone interact. energy: -0.459 local terms energy: -81.000556 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -458.220755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.220755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.220755 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.934 local terms energy: -149.834019 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -42.250 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -438.678859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.678859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.678859 (E_RNA) where: Base-Base interactions energy: -297.749 where: short stacking energy: -136.094 Base-Backbone interact. energy: -1.223 local terms energy: -139.706958 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -441.273083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273083 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -134.245 Base-Backbone interact. energy: -1.078 local terms energy: -146.044328 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -429.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.415116 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -132.816 Base-Backbone interact. energy: -0.535 local terms energy: -141.605124 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.557 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -422.353374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.353374 (E_RNA) where: Base-Base interactions energy: -278.954 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.886 local terms energy: -142.513451 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -41.745 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -400.922966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.922966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.922966 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.492 local terms energy: -135.824441 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -226.432435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.432435 (E_RNA) where: Base-Base interactions energy: -134.471 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.139 local terms energy: -91.822535 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -18.914 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -206.059547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.059547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.059547 (E_RNA) where: Base-Base interactions energy: -122.848 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.569 local terms energy: -82.643260 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.183 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -158.908032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.908032 (E_RNA) where: Base-Base interactions energy: -72.846 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.252 local terms energy: -85.809781 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -130.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.659181 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -39.211 Base-Backbone interact. energy: 0.172 local terms energy: -85.620116 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -469.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521809 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -153.630 Base-Backbone interact. energy: -1.603 local terms energy: -152.494874 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -437.921908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921908 (E_RNA) where: Base-Base interactions energy: -293.752 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.933 local terms energy: -143.236954 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -41.986 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -443.198799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198799 (E_RNA) where: Base-Base interactions energy: -301.581 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.996 local terms energy: -140.621740 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -433.242418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.242418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.242418 (E_RNA) where: Base-Base interactions energy: -287.910 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.671 local terms energy: -144.662069 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -421.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890738 (E_RNA) where: Base-Base interactions energy: -285.588 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.011 local terms energy: -136.291741 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -40.926 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: 193 Temperature: 1.150000 Total energy: -431.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.311049 (E_RNA) where: Base-Base interactions energy: -295.993 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.091 local terms energy: -135.227100 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -45.244 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -244.605846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.605846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.605846 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.066 local terms energy: -106.182193 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -238.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.487127 (E_RNA) where: Base-Base interactions energy: -139.567 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.374 local terms energy: -98.545756 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -145.872531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.872531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.872531 (E_RNA) where: Base-Base interactions energy: -56.971 where: short stacking energy: -56.362 Base-Backbone interact. energy: -0.070 local terms energy: -88.832399 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -9.615 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -135.147852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.147852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.147852 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -61.558 Base-Backbone interact. energy: -0.483 local terms energy: -68.008829 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 1.628 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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -464.562032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562032 (E_RNA) where: Base-Base interactions energy: -320.731 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.862 local terms energy: -141.968807 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -443.084380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.084380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.084380 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.617 local terms energy: -147.615570 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -467.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.130434 (E_RNA) where: Base-Base interactions energy: -304.571 where: short stacking energy: -142.536 Base-Backbone interact. energy: -2.153 local terms energy: -160.406758 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.935 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -434.438928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.438928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.438928 (E_RNA) where: Base-Base interactions energy: -298.236 where: short stacking energy: -136.962 Base-Backbone interact. energy: 0.059 local terms energy: -136.262347 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -427.391959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.391959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391959 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.115 local terms energy: -131.083593 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -397.130492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.130492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.130492 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.636 local terms energy: -125.452752 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -37.170 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -232.964108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.964108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.964108 (E_RNA) where: Base-Base interactions energy: -137.189 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.321 local terms energy: -95.453468 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -235.867018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.867018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.867018 (E_RNA) where: Base-Base interactions energy: -132.643 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.317 local terms energy: -102.907745 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.488 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -141.671753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.671753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.671753 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.687 local terms energy: -94.961876 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -4.448 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: 194 Temperature: 1.350000 Total energy: -128.600684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.600684 (E_RNA) where: Base-Base interactions energy: -53.191 where: short stacking energy: -45.354 Base-Backbone interact. energy: 0.895 local terms energy: -76.305450 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -464.479262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.479262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479262 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -144.469 Base-Backbone interact. energy: -1.062 local terms energy: -142.025939 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -439.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.919822 (E_RNA) where: Base-Base interactions energy: -296.633 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.139 local terms energy: -143.147837 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -432.357293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.357293 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -137.173 Base-Backbone interact. energy: -2.335 local terms energy: -138.713882 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.835 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -443.467750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467750 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.577 local terms energy: -143.073450 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -44.553 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -426.308360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.308360 (E_RNA) where: Base-Base interactions energy: -285.298 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.256 local terms energy: -140.754944 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -36.383 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -410.352188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.352188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.352188 (E_RNA) where: Base-Base interactions energy: -285.101 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.833 local terms energy: -124.418168 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -42.261 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -266.275696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.275696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.275696 (E_RNA) where: Base-Base interactions energy: -152.898 where: short stacking energy: -75.214 Base-Backbone interact. energy: -1.030 local terms energy: -112.348328 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -19.187 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -226.855893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.855893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.855893 (E_RNA) where: Base-Base interactions energy: -139.342 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.489 local terms energy: -87.025622 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -12.195 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -139.340887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.340887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.340887 (E_RNA) where: Base-Base interactions energy: -56.383 where: short stacking energy: -35.214 Base-Backbone interact. energy: 1.044 local terms energy: -84.001924 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: 0.823 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -137.730169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.730169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730169 (E_RNA) where: Base-Base interactions energy: -57.505 where: short stacking energy: -34.926 Base-Backbone interact. energy: -1.057 local terms energy: -79.167894 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -13.729 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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -466.837451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.837451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.837451 (E_RNA) where: Base-Base interactions energy: -310.174 where: short stacking energy: -140.971 Base-Backbone interact. energy: -1.191 local terms energy: -155.472252 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -445.602134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602134 (E_RNA) where: Base-Base interactions energy: -297.936 where: short stacking energy: -137.639 Base-Backbone interact. energy: -1.402 local terms energy: -146.264039 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.144 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -453.932419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932419 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.627 local terms energy: -146.720683 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.652 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -429.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797258 (E_RNA) where: Base-Base interactions energy: -295.015 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.840 local terms energy: -133.941665 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -431.454770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.454770 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -130.153 Base-Backbone interact. energy: -1.818 local terms energy: -142.296322 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -413.199587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.199587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.199587 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -126.541 Base-Backbone interact. energy: -1.723 local terms energy: -134.257311 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.869 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -258.504583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.504583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.504583 (E_RNA) where: Base-Base interactions energy: -148.888 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.308 local terms energy: -109.309358 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -23.208 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -226.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.680517 (E_RNA) where: Base-Base interactions energy: -120.247 where: short stacking energy: -68.294 Base-Backbone interact. energy: 0.139 local terms energy: -106.572463 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -147.248372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.248372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.248372 (E_RNA) where: Base-Base interactions energy: -57.777 where: short stacking energy: -49.220 Base-Backbone interact. energy: 0.486 local terms energy: -89.957296 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -118.441936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.441936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.441936 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.047 local terms energy: -73.571241 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: 3.726 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -464.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.725294 (E_RNA) where: Base-Base interactions energy: -308.313 where: short stacking energy: -141.376 Base-Backbone interact. energy: -1.315 local terms energy: -155.096495 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -453.434361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.434361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.434361 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -140.589 Base-Backbone interact. energy: -1.497 local terms energy: -144.830166 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -41.180 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -444.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.049203 (E_RNA) where: Base-Base interactions energy: -304.193 where: short stacking energy: -139.488 Base-Backbone interact. energy: -1.006 local terms energy: -138.849947 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.932 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -441.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834973 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -142.274 Base-Backbone interact. energy: -1.407 local terms energy: -141.376217 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -430.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.162455 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.854 local terms energy: -147.103958 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -43.543 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -403.150906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.150906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.150906 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.680 local terms energy: -128.010788 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -255.031346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.031346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.031346 (E_RNA) where: Base-Base interactions energy: -156.334 where: short stacking energy: -74.628 Base-Backbone interact. energy: 0.242 local terms energy: -98.940210 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -245.299553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.299553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.299553 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -77.588 Base-Backbone interact. energy: -0.247 local terms energy: -105.820047 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -11.230 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: 197 Temperature: 1.300000 Total energy: -129.621361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.621361 (E_RNA) where: Base-Base interactions energy: -39.930 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.565 local terms energy: -89.125674 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -2.932 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -145.468514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.468514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.468514 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.261 local terms energy: -75.821480 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -433.312772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.312772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.312772 (E_RNA) where: Base-Base interactions energy: -289.156 where: short stacking energy: -136.735 Base-Backbone interact. energy: -1.151 local terms energy: -143.005933 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -39.297 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -450.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.707609 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -132.068 Base-Backbone interact. energy: -2.417 local terms energy: -147.032505 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -450.422889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.422889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422889 (E_RNA) where: Base-Base interactions energy: -302.265 where: short stacking energy: -137.387 Base-Backbone interact. energy: -1.706 local terms energy: -146.452547 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -42.537 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -444.581200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.581200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581200 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -133.175 Base-Backbone interact. energy: -1.089 local terms energy: -144.784482 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -420.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.738054 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.661 local terms energy: -141.396033 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -397.000137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000137 (E_RNA) where: Base-Base interactions energy: -270.281 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.715 local terms energy: -126.004913 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -240.743431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743431 (E_RNA) where: Base-Base interactions energy: -139.173 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.034 local terms energy: -101.536540 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -19.999 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -259.844610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.844610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.844610 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.321 local terms energy: -98.915935 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -11.904 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: 198 Temperature: 1.300000 Total energy: -141.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.900950 (E_RNA) where: Base-Base interactions energy: -63.826 where: short stacking energy: -46.602 Base-Backbone interact. energy: -0.352 local terms energy: -77.723698 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -1.980 tors. eta vs tors. theta energy: -5.674 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: 198 Temperature: 1.350000 Total energy: -144.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.253034 (E_RNA) where: Base-Base interactions energy: -52.771 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.050 local terms energy: -91.432522 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -9.999 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: 199 Temperature: 0.900000 Total energy: -446.949694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.949694 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -134.766 Base-Backbone interact. energy: -2.540 local terms energy: -141.812227 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -445.965389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.965389 (E_RNA) where: Base-Base interactions energy: -299.579 where: short stacking energy: -137.272 Base-Backbone interact. energy: -1.724 local terms energy: -144.662566 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -449.190974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190974 (E_RNA) where: Base-Base interactions energy: -298.718 where: short stacking energy: -133.387 Base-Backbone interact. energy: -2.779 local terms energy: -147.693496 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -426.493186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.493186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493186 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -136.384 Base-Backbone interact. energy: -1.961 local terms energy: -136.333443 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.638 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: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -420.118139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.118139 (E_RNA) where: Base-Base interactions energy: -288.960 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.810 local terms energy: -130.347696 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.456 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -369.759264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.759264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.759264 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.882 local terms energy: -124.317217 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -247.358016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358016 (E_RNA) where: Base-Base interactions energy: -148.459 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.337 local terms energy: -98.561502 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -248.234817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.234817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.234817 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -74.683 Base-Backbone interact. energy: 0.846 local terms energy: -88.465477 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -154.318763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.318763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.318763 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.215 local terms energy: -95.523530 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -9.603 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -149.812231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.812231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.812231 (E_RNA) where: Base-Base interactions energy: -67.735 where: short stacking energy: -52.259 Base-Backbone interact. energy: -0.178 local terms energy: -81.898886 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.301 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -460.501604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.501604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.501604 (E_RNA) where: Base-Base interactions energy: -307.039 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.437 local terms energy: -153.025653 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -443.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.949709 (E_RNA) where: Base-Base interactions energy: -299.519 where: short stacking energy: -126.454 Base-Backbone interact. energy: -1.526 local terms energy: -142.904462 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -41.828 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -447.553605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.553605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.553605 (E_RNA) where: Base-Base interactions energy: -296.504 where: short stacking energy: -142.117 Base-Backbone interact. energy: -1.865 local terms energy: -149.184079 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.670 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -428.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.112368 (E_RNA) where: Base-Base interactions energy: -291.472 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.384 local terms energy: -136.255793 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.261 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: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -425.093474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.093474 (E_RNA) where: Base-Base interactions energy: -283.552 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.226 local terms energy: -141.315615 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.810 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -421.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097769 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.989 local terms energy: -136.083383 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -285.447188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.447188 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.180 local terms energy: -119.060073 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -21.606 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -219.788945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.788945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.788945 (E_RNA) where: Base-Base interactions energy: -131.636 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.494 local terms energy: -87.658487 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -9.103 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -159.906391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.906391 (E_RNA) where: Base-Base interactions energy: -77.211 where: short stacking energy: -55.894 Base-Backbone interact. energy: 1.162 local terms energy: -83.857076 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -9.148 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: 200 Temperature: 1.350000 Total energy: -149.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.849622 (E_RNA) where: Base-Base interactions energy: -64.549 where: short stacking energy: -36.031 Base-Backbone interact. energy: -0.699 local terms energy: -84.602012 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -13.207 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -457.042837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042837 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -134.792 Base-Backbone interact. energy: -2.411 local terms energy: -141.634527 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.900 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -439.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.092811 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -134.392 Base-Backbone interact. energy: -1.913 local terms energy: -139.862597 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -445.952470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.952470 (E_RNA) where: Base-Base interactions energy: -303.751 where: short stacking energy: -140.770 Base-Backbone interact. energy: -1.557 local terms energy: -140.645010 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -43.942 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -447.461661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.461661 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -134.629 Base-Backbone interact. energy: -1.148 local terms energy: -141.447054 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -42.553 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -413.264476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.264476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.264476 (E_RNA) where: Base-Base interactions energy: -280.955 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.247 local terms energy: -132.062513 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -41.638 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -403.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.928844 (E_RNA) where: Base-Base interactions energy: -282.665 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.174 local terms energy: -121.090201 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -35.562 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -331.875710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875710 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -106.986 Base-Backbone interact. energy: -1.333 local terms energy: -117.462459 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -224.699113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.699113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.699113 (E_RNA) where: Base-Base interactions energy: -135.488 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.291 local terms energy: -88.920344 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -151.723535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.723535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.723535 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.583 local terms energy: -84.584406 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -14.260 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: 201 Temperature: 1.350000 Total energy: -135.873268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.873268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.873268 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -41.588 Base-Backbone interact. energy: 0.355 local terms energy: -79.773128 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -3.715 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -454.964019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.964019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.964019 (E_RNA) where: Base-Base interactions energy: -310.842 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.005 local terms energy: -144.117041 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -43.625 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -416.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.217073 (E_RNA) where: Base-Base interactions energy: -280.406 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.762 local terms energy: -135.048948 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -12.624 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -441.840101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.840101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.840101 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -141.276 Base-Backbone interact. energy: -1.567 local terms energy: -136.110322 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -42.433 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -422.181695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.181695 (E_RNA) where: Base-Base interactions energy: -296.329 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.271 local terms energy: -125.582392 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -38.210 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -419.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.481630 (E_RNA) where: Base-Base interactions energy: -288.442 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.826 local terms energy: -130.213604 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -408.623844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623844 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.821 local terms energy: -135.411761 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -39.085 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -343.145986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.145986 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -111.158 Base-Backbone interact. energy: 2.475 local terms energy: -117.438989 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -204.511210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.511210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.511210 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.265 local terms energy: -90.110850 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -10.617 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -133.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.023577 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.456 local terms energy: -85.119614 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -1.320 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: 202 Temperature: 1.350000 Total energy: -127.839745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.839745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.839745 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -47.209 Base-Backbone interact. energy: -0.300 local terms energy: -79.732739 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -4.040 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -466.376963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.376963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376963 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.964 local terms energy: -148.016795 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -42.324 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -423.579432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.579432 (E_RNA) where: Base-Base interactions energy: -276.419 where: short stacking energy: -132.279 Base-Backbone interact. energy: -1.207 local terms energy: -145.953715 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -447.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.843275 (E_RNA) where: Base-Base interactions energy: -311.077 where: short stacking energy: -132.046 Base-Backbone interact. energy: -1.064 local terms energy: -135.702371 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -435.302377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.302377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.302377 (E_RNA) where: Base-Base interactions energy: -300.558 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.847 local terms energy: -133.897278 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -39.940 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -418.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.152377 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.405 local terms energy: -117.999264 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -409.616672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.616672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.616672 (E_RNA) where: Base-Base interactions energy: -280.964 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.108 local terms energy: -128.544148 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.225 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -326.200789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.200789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.200789 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -91.122 Base-Backbone interact. energy: -1.505 local terms energy: -126.359254 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -205.780545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.780545 (E_RNA) where: Base-Base interactions energy: -113.297 where: short stacking energy: -48.075 Base-Backbone interact. energy: -0.912 local terms energy: -91.571591 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -142.509462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.509462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.509462 (E_RNA) where: Base-Base interactions energy: -66.593 where: short stacking energy: -51.697 Base-Backbone interact. energy: 0.396 local terms energy: -76.312958 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -8.651 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -127.343423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343423 (E_RNA) where: Base-Base interactions energy: -48.905 where: short stacking energy: -45.092 Base-Backbone interact. energy: -2.023 local terms energy: -76.415037 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -460.485593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.485593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.485593 (E_RNA) where: Base-Base interactions energy: -316.610 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.916 local terms energy: -142.959997 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -41.671 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -423.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.030071 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -133.746 Base-Backbone interact. energy: -3.914 local terms energy: -142.787284 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -41.613 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -444.955608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.955608 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -137.678 Base-Backbone interact. energy: -2.551 local terms energy: -140.772088 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -436.212794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.212794 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -134.044 Base-Backbone interact. energy: 0.649 local terms energy: -141.383940 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -421.950704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.950704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.950704 (E_RNA) where: Base-Base interactions energy: -288.361 where: short stacking energy: -128.796 Base-Backbone interact. energy: -2.021 local terms energy: -131.569159 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.903 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -398.813927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.813927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.813927 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -129.017 Base-Backbone interact. energy: 0.786 local terms energy: -131.484091 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -323.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.208090 (E_RNA) where: Base-Base interactions energy: -209.328 where: short stacking energy: -105.779 Base-Backbone interact. energy: -1.185 local terms energy: -112.694711 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -239.454245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454245 (E_RNA) where: Base-Base interactions energy: -127.115 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.427 local terms energy: -111.912539 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -141.295100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.295100 (E_RNA) where: Base-Base interactions energy: -73.841 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.515 local terms energy: -66.939019 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 1.913 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -120.796513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.796513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.796513 (E_RNA) where: Base-Base interactions energy: -35.984 where: short stacking energy: -32.850 Base-Backbone interact. energy: -0.677 local terms energy: -84.135394 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: 4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -453.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.805767 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -135.957 Base-Backbone interact. energy: -1.899 local terms energy: -146.961421 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -44.916 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -456.651803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651803 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -149.489 Base-Backbone interact. energy: 4.922 local terms energy: -146.609023 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -432.658315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.658315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.658315 (E_RNA) where: Base-Base interactions energy: -289.019 where: short stacking energy: -141.443 Base-Backbone interact. energy: -2.086 local terms energy: -141.552745 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.152 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -439.927105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.927105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.927105 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -135.289 Base-Backbone interact. energy: -2.182 local terms energy: -141.773783 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -421.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.878950 (E_RNA) where: Base-Base interactions energy: -291.747 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.486 local terms energy: -129.645739 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -383.096553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.096553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096553 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.771 local terms energy: -126.562354 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -39.574 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -360.653234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.653234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.653234 (E_RNA) where: Base-Base interactions energy: -236.695 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.338 local terms energy: -123.620211 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -30.496 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -216.202381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.202381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.202381 (E_RNA) where: Base-Base interactions energy: -115.516 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.344 local terms energy: -100.342299 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -152.543596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.543596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.543596 (E_RNA) where: Base-Base interactions energy: -72.127 where: short stacking energy: -59.975 Base-Backbone interact. energy: -1.902 local terms energy: -78.514073 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -5.440 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: 205 Temperature: 1.350000 Total energy: -147.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.330966 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.999 local terms energy: -82.625853 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -464.900614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900614 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.411 local terms energy: -147.108369 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -444.467475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.467475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.467475 (E_RNA) where: Base-Base interactions energy: -305.858 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.530 local terms energy: -138.079440 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -440.932920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.932920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.932920 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.783 local terms energy: -132.864028 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -407.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.895867 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -128.546 Base-Backbone interact. energy: -1.982 local terms energy: -146.092282 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -44.170 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -425.888630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.888630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.888630 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.131 local terms energy: -138.086244 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.278 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -406.936506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.936506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936506 (E_RNA) where: Base-Base interactions energy: -271.131 where: short stacking energy: -133.384 Base-Backbone interact. energy: -1.512 local terms energy: -134.294393 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.115 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -349.304061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.304061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.304061 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -113.272 Base-Backbone interact. energy: -1.876 local terms energy: -122.428265 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -240.110589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.110589 (E_RNA) where: Base-Base interactions energy: -133.263 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.108 local terms energy: -106.739994 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -18.161 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -141.882223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.882223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.882223 (E_RNA) where: Base-Base interactions energy: -68.743 where: short stacking energy: -55.524 Base-Backbone interact. energy: 0.872 local terms energy: -74.011561 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -6.755 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -123.614636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.614636 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.860 local terms energy: -80.853880 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -3.501 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -475.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861663 (E_RNA) where: Base-Base interactions energy: -318.434 where: short stacking energy: -151.197 Base-Backbone interact. energy: -2.882 local terms energy: -154.545976 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -446.168123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.168123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168123 (E_RNA) where: Base-Base interactions energy: -303.368 where: short stacking energy: -130.831 Base-Backbone interact. energy: -1.294 local terms energy: -141.506039 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.067 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -446.017957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.017957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017957 (E_RNA) where: Base-Base interactions energy: -298.415 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.345 local terms energy: -147.257922 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -42.944 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -437.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.539149 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.768 local terms energy: -136.468126 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.017 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -367.856184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.856184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.856184 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -106.368 Base-Backbone interact. energy: -1.099 local terms energy: -114.927747 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -34.600 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -404.770275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.770275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.770275 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -123.482 Base-Backbone interact. energy: -2.659 local terms energy: -131.303294 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.470 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -365.134431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.134431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.134431 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -118.344 Base-Backbone interact. energy: -1.277 local terms energy: -127.093899 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -28.155 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -210.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682470 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.495 local terms energy: -93.288676 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -7.442 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.643641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.643641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.643641 (E_RNA) where: Base-Base interactions energy: -49.751 where: short stacking energy: -32.370 Base-Backbone interact. energy: -1.118 local terms energy: -86.774400 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -3.821 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -133.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.085077 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -42.782 Base-Backbone interact. energy: -0.147 local terms energy: -78.177446 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -466.550993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.550993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550993 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -151.724 Base-Backbone interact. energy: -1.190 local terms energy: -147.221024 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -457.229055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.229055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.229055 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -143.899 Base-Backbone interact. energy: -2.216 local terms energy: -137.358631 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -447.572022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.572022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572022 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -131.545 Base-Backbone interact. energy: -1.215 local terms energy: -150.173521 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -448.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.667517 (E_RNA) where: Base-Base interactions energy: -299.609 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.731 local terms energy: -148.327563 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.417 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -399.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474848 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.231 local terms energy: -128.058184 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -390.140301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140301 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.749 local terms energy: -128.560780 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -35.000 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -331.902335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.902335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902335 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.053 local terms energy: -116.058145 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -29.753 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -217.844367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.844367 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.398 local terms energy: -99.085895 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -145.314339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.314339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.314339 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.417 local terms energy: -97.433856 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -131.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.171026 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -37.533 Base-Backbone interact. energy: -0.548 local terms energy: -75.904908 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 5.779 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -467.112393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112393 (E_RNA) where: Base-Base interactions energy: -311.520 where: short stacking energy: -144.265 Base-Backbone interact. energy: -1.289 local terms energy: -154.302796 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -453.597149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.597149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.597149 (E_RNA) where: Base-Base interactions energy: -298.121 where: short stacking energy: -140.509 Base-Backbone interact. energy: -1.778 local terms energy: -153.698000 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -434.001861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.001861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001861 (E_RNA) where: Base-Base interactions energy: -297.628 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.333 local terms energy: -136.041094 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.958 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -439.318799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.318799 (E_RNA) where: Base-Base interactions energy: -291.848 where: short stacking energy: -133.195 Base-Backbone interact. energy: -2.223 local terms energy: -145.248218 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -42.809 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -400.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.821119 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.850 local terms energy: -129.641916 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -407.317754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.317754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.317754 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -123.108 Base-Backbone interact. energy: -1.135 local terms energy: -138.405681 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.118 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -330.682902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.682902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.682902 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.505 local terms energy: -128.556502 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -241.785931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.785931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785931 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.776 local terms energy: -109.931015 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -15.849 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -153.007264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.007264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.007264 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -57.307 Base-Backbone interact. energy: 0.590 local terms energy: -84.171777 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -12.424 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -196.778737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.778737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.778737 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -56.007 Base-Backbone interact. energy: 0.998 local terms energy: -88.424233 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -13.806 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -463.090380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090380 (E_RNA) where: Base-Base interactions energy: -311.672 where: short stacking energy: -146.223 Base-Backbone interact. energy: -3.179 local terms energy: -148.239003 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -463.473116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.473116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.473116 (E_RNA) where: Base-Base interactions energy: -310.188 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.568 local terms energy: -152.716761 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -44.841 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -441.654545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654545 (E_RNA) where: Base-Base interactions energy: -300.107 where: short stacking energy: -133.857 Base-Backbone interact. energy: -1.035 local terms energy: -140.512466 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -422.826731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.826731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.826731 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.584 local terms energy: -136.792944 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.144 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -421.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.942424 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.671 local terms energy: -131.427700 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -391.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.829751 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.493 local terms energy: -129.685761 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.106 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -340.691349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.691349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.691349 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.787 local terms energy: -116.251217 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -28.975 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -211.174060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.174060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.174060 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.473 local terms energy: -93.052691 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -9.831 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -140.958561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.958561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.958561 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.345 local terms energy: -80.889225 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -18.559 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -119.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.084915 (E_RNA) where: Base-Base interactions energy: -37.285 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.438 local terms energy: -81.362316 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -468.184618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.184618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.184618 (E_RNA) where: Base-Base interactions energy: -313.862 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.325 local terms energy: -153.997592 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -458.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.817808 (E_RNA) where: Base-Base interactions energy: -307.873 where: short stacking energy: -143.673 Base-Backbone interact. energy: -3.109 local terms energy: -147.835851 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -42.527 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -448.438667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438667 (E_RNA) where: Base-Base interactions energy: -302.430 where: short stacking energy: -139.032 Base-Backbone interact. energy: -1.440 local terms energy: -144.568429 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -40.049 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -432.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535029 (E_RNA) where: Base-Base interactions energy: -292.964 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.462 local terms energy: -139.108442 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.631 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -422.095602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.095602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.095602 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -124.669 Base-Backbone interact. energy: -1.070 local terms energy: -143.685934 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.528 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -377.684724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.684724 (E_RNA) where: Base-Base interactions energy: -250.509 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.185 local terms energy: -126.990023 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -347.469679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.469679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.469679 (E_RNA) where: Base-Base interactions energy: -216.048 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.497 local terms energy: -130.924042 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -144.149175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.149175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.149175 (E_RNA) where: Base-Base interactions energy: -59.581 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.850 local terms energy: -83.717430 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -5.060 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -210.337140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.337140 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.165 local terms energy: -95.620964 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -141.680979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.680979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.680979 (E_RNA) where: Base-Base interactions energy: -58.222 where: short stacking energy: -51.412 Base-Backbone interact. energy: -0.326 local terms energy: -83.133101 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -14.142 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -469.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.586070 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -144.856 Base-Backbone interact. energy: -1.697 local terms energy: -159.487040 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -455.808936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808936 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -145.866 Base-Backbone interact. energy: -1.410 local terms energy: -151.525085 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -43.168 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -441.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074420 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.646 local terms energy: -140.231999 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.747 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -419.856173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.856173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.856173 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -126.803 Base-Backbone interact. energy: -2.293 local terms energy: -138.633053 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.792 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -436.320776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.320776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.320776 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.910 local terms energy: -135.198638 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -41.091 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -384.853073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.853073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.853073 (E_RNA) where: Base-Base interactions energy: -249.072 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.346 local terms energy: -135.435706 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -332.371458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371458 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -88.874 Base-Backbone interact. energy: 0.141 local terms energy: -130.666222 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -153.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.692412 (E_RNA) where: Base-Base interactions energy: -59.221 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.275 local terms energy: -94.196527 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -223.673383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673383 (E_RNA) where: Base-Base interactions energy: -119.557 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.232 local terms energy: -103.885114 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -12.558 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -137.183625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.183625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.183625 (E_RNA) where: Base-Base interactions energy: -46.750 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.513 local terms energy: -89.921043 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.711 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -469.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.395938 (E_RNA) where: Base-Base interactions energy: -317.093 where: short stacking energy: -142.367 Base-Backbone interact. energy: -1.444 local terms energy: -150.858609 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -458.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512041 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -145.070 Base-Backbone interact. energy: -2.451 local terms energy: -143.594955 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -43.759 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -449.472023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472023 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -136.144 Base-Backbone interact. energy: -1.419 local terms energy: -142.464007 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -433.407776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407776 (E_RNA) where: Base-Base interactions energy: -286.990 where: short stacking energy: -129.105 Base-Backbone interact. energy: -2.109 local terms energy: -144.308379 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -37.051 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -417.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919316 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.057 local terms energy: -135.566661 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -354.321218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.321218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321218 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.751 local terms energy: -119.225829 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -384.897670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.897670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.897670 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.843 local terms energy: -118.134210 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -41.475 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -211.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789085 (E_RNA) where: Base-Base interactions energy: -111.453 where: short stacking energy: -60.450 Base-Backbone interact. energy: -1.611 local terms energy: -98.725302 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -162.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.720983 (E_RNA) where: Base-Base interactions energy: -56.739 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.315 local terms energy: -105.666164 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -143.824200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.824200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.824200 (E_RNA) where: Base-Base interactions energy: -58.399 where: short stacking energy: -39.698 Base-Backbone interact. energy: 0.387 local terms energy: -85.812458 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: 1.967 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -467.397842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.397842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.397842 (E_RNA) where: Base-Base interactions energy: -311.407 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.927 local terms energy: -154.063397 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -44.770 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -459.460996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.460996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.460996 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -136.640 Base-Backbone interact. energy: -1.796 local terms energy: -147.455318 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -42.765 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -442.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.371957 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -133.587 Base-Backbone interact. energy: 1.586 local terms energy: -137.800903 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -436.240168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240168 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -133.315 Base-Backbone interact. energy: -1.320 local terms energy: -135.241129 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.345 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -421.685650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.685650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.685650 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.401 local terms energy: -129.639970 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -354.787640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.787640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.787640 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.419 local terms energy: -119.529630 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -364.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.666883 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.114 local terms energy: -130.100892 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -219.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.510283 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.215 local terms energy: -86.272147 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -8.724 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -193.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.466675 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.404 local terms energy: -81.386007 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -2.586 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -138.587551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.587551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587551 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -38.164 Base-Backbone interact. energy: 0.162 local terms energy: -78.289507 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -1.533 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -460.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117303 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -141.292 Base-Backbone interact. energy: -2.655 local terms energy: -137.243634 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -42.251 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -469.459262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.459262 (E_RNA) where: Base-Base interactions energy: -311.521 where: short stacking energy: -148.151 Base-Backbone interact. energy: -2.558 local terms energy: -155.380645 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -45.736 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -451.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.674115 (E_RNA) where: Base-Base interactions energy: -308.213 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.500 local terms energy: -142.961245 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -23.012 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -427.934810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.934810 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.471 local terms energy: -123.844725 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -403.176226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.176226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.176226 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -123.854 Base-Backbone interact. energy: -1.120 local terms energy: -135.807501 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.437 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -331.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.274146 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -104.030 Base-Backbone interact. energy: -1.335 local terms energy: -112.731594 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -392.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118061 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.598 local terms energy: -140.501839 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -213.796797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796797 (E_RNA) where: Base-Base interactions energy: -128.666 where: short stacking energy: -69.935 Base-Backbone interact. energy: -1.015 local terms energy: -84.115071 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -154.957412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.957412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.957412 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.228 local terms energy: -79.929229 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -169.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.234036 (E_RNA) where: Base-Base interactions energy: -80.147 where: short stacking energy: -53.649 Base-Backbone interact. energy: 0.140 local terms energy: -89.226792 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.585 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: 216 Temperature: 0.900000 Total energy: -459.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.215864 (E_RNA) where: Base-Base interactions energy: -304.933 where: short stacking energy: -141.371 Base-Backbone interact. energy: -1.884 local terms energy: -152.399433 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.898 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -452.447783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.447783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.447783 (E_RNA) where: Base-Base interactions energy: -307.707 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.881 local terms energy: -143.859893 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -432.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.841118 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.588 local terms energy: -133.139779 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -41.672 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -423.930480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.930480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.930480 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -134.902 Base-Backbone interact. energy: -1.652 local terms energy: -136.094831 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -40.656 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -405.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.450184 (E_RNA) where: Base-Base interactions energy: -271.849 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.355 local terms energy: -133.245928 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -334.204120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.204120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.204120 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.637 local terms energy: -109.782398 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -23.791 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -377.920463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920463 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.622 local terms energy: -119.269502 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -40.198 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -217.841751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.841751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.841751 (E_RNA) where: Base-Base interactions energy: -121.956 where: short stacking energy: -65.955 Base-Backbone interact. energy: -0.229 local terms energy: -95.657244 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -9.999 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -157.834535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.834535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.834535 (E_RNA) where: Base-Base interactions energy: -58.367 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.073 local terms energy: -99.393777 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -9.517 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: 216 Temperature: 1.350000 Total energy: -129.374463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.374463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.374463 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -38.067 Base-Backbone interact. energy: 2.142 local terms energy: -67.814950 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: 6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -443.623664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.623664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.623664 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -134.956 Base-Backbone interact. energy: -1.196 local terms energy: -135.923287 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -448.771825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.771825 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -136.201 Base-Backbone interact. energy: -1.317 local terms energy: -150.980455 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.451 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -445.282933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.282933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.282933 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.171 local terms energy: -144.343161 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.428 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -438.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.945284 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -133.954 Base-Backbone interact. energy: -1.269 local terms energy: -152.997562 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.792 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -421.251428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.251428 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -126.709 Base-Backbone interact. energy: -2.006 local terms energy: -130.144128 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -33.446 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -382.823603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.823603 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.050 local terms energy: -127.213418 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.145 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -351.064715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.064715 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.426 local terms energy: -120.104296 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -33.006 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -229.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.610978 (E_RNA) where: Base-Base interactions energy: -133.495 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.909 local terms energy: -95.206565 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -130.691591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.691591 (E_RNA) where: Base-Base interactions energy: -53.042 where: short stacking energy: -37.556 Base-Backbone interact. energy: 3.110 local terms energy: -80.759596 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -143.914099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.914099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914099 (E_RNA) where: Base-Base interactions energy: -78.045 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.096 local terms energy: -65.772574 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -3.168 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -457.392002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.392002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392002 (E_RNA) where: Base-Base interactions energy: -303.625 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.729 local terms energy: -153.038369 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -42.792 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -434.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987824 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -140.503 Base-Backbone interact. energy: -1.624 local terms energy: -122.924925 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -442.674186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.674186 (E_RNA) where: Base-Base interactions energy: -302.006 where: short stacking energy: -135.750 Base-Backbone interact. energy: -2.298 local terms energy: -138.369854 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -429.205689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.205689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.205689 (E_RNA) where: Base-Base interactions energy: -286.092 where: short stacking energy: -118.727 Base-Backbone interact. energy: -1.635 local terms energy: -141.478742 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -38.402 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -425.977113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.977113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.977113 (E_RNA) where: Base-Base interactions energy: -292.070 where: short stacking energy: -126.702 Base-Backbone interact. energy: -1.229 local terms energy: -132.678508 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.429 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -423.215378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.215378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.215378 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.363 local terms energy: -139.068188 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -347.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.680661 (E_RNA) where: Base-Base interactions energy: -229.021 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.916 local terms energy: -117.744098 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -224.713245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.713245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.713245 (E_RNA) where: Base-Base interactions energy: -110.385 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.052 local terms energy: -114.276142 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -13.434 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -179.912273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912273 (E_RNA) where: Base-Base interactions energy: -106.444 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.479 local terms energy: -72.989211 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: 0.778 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -133.730666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.730666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.730666 (E_RNA) where: Base-Base interactions energy: -57.744 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.774 local terms energy: -75.212133 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -6.199 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: 219 Temperature: 0.900000 Total energy: -460.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.030901 (E_RNA) where: Base-Base interactions energy: -306.381 where: short stacking energy: -123.575 Base-Backbone interact. energy: -1.497 local terms energy: -152.152925 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -41.299 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -451.155762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155762 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.051 local terms energy: -140.584793 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -425.019554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.019554 (E_RNA) where: Base-Base interactions energy: -279.305 where: short stacking energy: -131.601 Base-Backbone interact. energy: -1.293 local terms energy: -144.421836 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -39.550 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -422.910590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.910590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.910590 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.553 local terms energy: -129.255787 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -35.472 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -429.069612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069612 (E_RNA) where: Base-Base interactions energy: -298.649 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.448 local terms energy: -129.972398 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -424.963860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.963860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.963860 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -137.288 Base-Backbone interact. energy: -1.599 local terms energy: -132.508861 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.891 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -345.656266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.656266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.656266 (E_RNA) where: Base-Base interactions energy: -216.615 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.724 local terms energy: -128.316945 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.764 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -214.035645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035645 (E_RNA) where: Base-Base interactions energy: -128.249 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.437 local terms energy: -85.349545 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -192.431523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431523 (E_RNA) where: Base-Base interactions energy: -117.004 where: short stacking energy: -64.608 Base-Backbone interact. energy: 1.509 local terms energy: -76.936348 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -2.361 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: 219 Temperature: 1.350000 Total energy: -139.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.163222 (E_RNA) where: Base-Base interactions energy: -55.645 where: short stacking energy: -53.629 Base-Backbone interact. energy: 0.049 local terms energy: -83.567034 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -4.451 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -457.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875462 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -142.390 Base-Backbone interact. energy: -1.222 local terms energy: -149.881849 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -461.434793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.434793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434793 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -136.845 Base-Backbone interact. energy: -1.593 local terms energy: -151.678009 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -433.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.465418 (E_RNA) where: Base-Base interactions energy: -300.979 where: short stacking energy: -128.672 Base-Backbone interact. energy: 4.562 local terms energy: -137.048093 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -430.614700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.614700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.614700 (E_RNA) where: Base-Base interactions energy: -300.444 where: short stacking energy: -135.486 Base-Backbone interact. energy: -1.413 local terms energy: -128.757665 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -40.894 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: 220 Temperature: 1.100000 Total energy: -428.770732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.770732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.770732 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.719 local terms energy: -132.838824 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -41.982 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -399.719061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.719061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.719061 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -108.133 Base-Backbone interact. energy: -1.313 local terms energy: -136.545826 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -38.025 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -355.415509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.415509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.415509 (E_RNA) where: Base-Base interactions energy: -236.001 where: short stacking energy: -119.822 Base-Backbone interact. energy: -0.178 local terms energy: -119.236202 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -241.858488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.858488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.858488 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.492 local terms energy: -89.919575 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -131.632906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.632906 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -45.717 Base-Backbone interact. energy: 1.076 local terms energy: -86.991580 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -6.520 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: 220 Temperature: 1.350000 Total energy: -134.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.408540 (E_RNA) where: Base-Base interactions energy: -40.369 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.397 local terms energy: -93.642011 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -457.607123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.607123 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.967 local terms energy: -145.944383 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -447.095632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095632 (E_RNA) where: Base-Base interactions energy: -298.951 where: short stacking energy: -130.390 Base-Backbone interact. energy: -1.923 local terms energy: -146.220885 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -434.457525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457525 (E_RNA) where: Base-Base interactions energy: -304.469 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.842 local terms energy: -129.146567 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -431.432892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.432892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.432892 (E_RNA) where: Base-Base interactions energy: -291.892 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.888 local terms energy: -138.653362 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.438 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -425.948517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.948517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.948517 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -138.022 Base-Backbone interact. energy: -3.124 local terms energy: -132.278398 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -422.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.340778 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -131.369 Base-Backbone interact. energy: -1.913 local terms energy: -136.225269 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -40.461 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -361.375835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.375835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375835 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.655 local terms energy: -135.856272 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -267.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.839761 (E_RNA) where: Base-Base interactions energy: -165.994 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.156 local terms energy: -101.690063 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -16.178 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -146.045145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.045145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.045145 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -51.775 Base-Backbone interact. energy: -0.406 local terms energy: -84.520848 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -3.784 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -135.927837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.927837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.927837 (E_RNA) where: Base-Base interactions energy: -58.695 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.852 local terms energy: -76.380686 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -0.982 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -445.111052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.111052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.111052 (E_RNA) where: Base-Base interactions energy: -300.982 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.749 local terms energy: -143.380448 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.237 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -447.166930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.166930 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -147.238 Base-Backbone interact. energy: -1.023 local terms energy: -152.354523 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -434.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.915193 (E_RNA) where: Base-Base interactions energy: -295.650 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.604 local terms energy: -138.660860 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -39.012 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -432.116475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.116475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.116475 (E_RNA) where: Base-Base interactions energy: -302.578 where: short stacking energy: -134.554 Base-Backbone interact. energy: -1.222 local terms energy: -128.316572 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -37.898 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -438.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.575148 (E_RNA) where: Base-Base interactions energy: -301.280 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.565 local terms energy: -136.729805 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.368 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -410.199905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.199905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.199905 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.859 local terms energy: -143.486997 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -353.896444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.896444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896444 (E_RNA) where: Base-Base interactions energy: -224.767 where: short stacking energy: -114.994 Base-Backbone interact. energy: -0.219 local terms energy: -128.910440 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -32.710 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -225.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.036670 (E_RNA) where: Base-Base interactions energy: -133.418 where: short stacking energy: -72.693 Base-Backbone interact. energy: 2.588 local terms energy: -94.205975 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -5.518 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -128.221558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.221558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.221558 (E_RNA) where: Base-Base interactions energy: -50.731 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.699 local terms energy: -76.792272 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -4.015 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: 222 Temperature: 1.350000 Total energy: -125.839107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.839107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.839107 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -38.728 Base-Backbone interact. energy: 2.466 local terms energy: -77.761077 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -444.077079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.077079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.077079 (E_RNA) where: Base-Base interactions energy: -302.789 where: short stacking energy: -136.915 Base-Backbone interact. energy: 0.521 local terms energy: -141.808749 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -449.185366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185366 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -136.680 Base-Backbone interact. energy: -2.986 local terms energy: -140.303597 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -440.608227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.608227 (E_RNA) where: Base-Base interactions energy: -292.970 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.006 local terms energy: -147.631344 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -432.827938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.827938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.827938 (E_RNA) where: Base-Base interactions energy: -286.452 where: short stacking energy: -131.316 Base-Backbone interact. energy: -1.043 local terms energy: -145.332328 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -431.637636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.637636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.637636 (E_RNA) where: Base-Base interactions energy: -303.233 where: short stacking energy: -135.340 Base-Backbone interact. energy: -1.063 local terms energy: -127.342072 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -363.795251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.795251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.795251 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -125.328 Base-Backbone interact. energy: 0.512 local terms energy: -111.456223 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -386.756949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.756949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.756949 (E_RNA) where: Base-Base interactions energy: -264.102 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.963 local terms energy: -121.692504 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -33.009 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -227.241867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.241867 (E_RNA) where: Base-Base interactions energy: -133.938 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.293 local terms energy: -93.010303 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -14.603 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -144.574375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.574375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.574375 (E_RNA) where: Base-Base interactions energy: -60.724 where: short stacking energy: -31.898 Base-Backbone interact. energy: 0.497 local terms energy: -84.347319 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -0.177 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -175.791423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.791423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.791423 (E_RNA) where: Base-Base interactions energy: -87.776 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.272 local terms energy: -87.743275 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -13.680 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -449.990503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.990503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.990503 (E_RNA) where: Base-Base interactions energy: -306.796 where: short stacking energy: -133.014 Base-Backbone interact. energy: -2.238 local terms energy: -140.957272 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -440.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908925 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.429 local terms energy: -139.732937 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -448.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.336227 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -132.484 Base-Backbone interact. energy: -2.399 local terms energy: -146.588188 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -414.195437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.195437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.195437 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -126.978 Base-Backbone interact. energy: -1.152 local terms energy: -127.862230 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -42.882 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -414.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.060161 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.964 local terms energy: -133.026985 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -383.539682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539682 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.128 local terms energy: -129.473470 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.407 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -357.801066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801066 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -110.889 Base-Backbone interact. energy: 0.753 local terms energy: -116.659006 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -236.229206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.229206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.229206 (E_RNA) where: Base-Base interactions energy: -130.072 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.206 local terms energy: -105.951088 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -13.105 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -159.834099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.834099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.834099 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -42.667 Base-Backbone interact. energy: -0.555 local terms energy: -86.197542 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -1.637 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -134.503743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.503743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.503743 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -50.881 Base-Backbone interact. energy: 1.812 local terms energy: -79.666016 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -456.309104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.309104 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -133.607 Base-Backbone interact. energy: -2.390 local terms energy: -149.284829 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -452.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594651 (E_RNA) where: Base-Base interactions energy: -298.281 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.317 local terms energy: -153.996053 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -449.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.825607 (E_RNA) where: Base-Base interactions energy: -307.271 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.171 local terms energy: -142.382833 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -435.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.994913 (E_RNA) where: Base-Base interactions energy: -292.776 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.730 local terms energy: -142.489276 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -42.260 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -418.458777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.458777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.458777 (E_RNA) where: Base-Base interactions energy: -282.096 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.132 local terms energy: -136.230483 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -365.613424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.613424 (E_RNA) where: Base-Base interactions energy: -246.993 where: short stacking energy: -121.447 Base-Backbone interact. energy: 0.369 local terms energy: -118.989400 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -374.049098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049098 (E_RNA) where: Base-Base interactions energy: -243.679 where: short stacking energy: -112.928 Base-Backbone interact. energy: 0.171 local terms energy: -130.541178 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -245.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.225331 (E_RNA) where: Base-Base interactions energy: -148.943 where: short stacking energy: -84.544 Base-Backbone interact. energy: 0.388 local terms energy: -96.671008 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -14.829 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -129.754867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754867 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.333 local terms energy: -71.550030 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -154.072550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.072550 (E_RNA) where: Base-Base interactions energy: -67.352 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.188 local terms energy: -86.532293 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -18.222 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -466.480304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480304 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -144.905 Base-Backbone interact. energy: -1.459 local terms energy: -158.490748 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -461.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707559 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -135.034 Base-Backbone interact. energy: -2.869 local terms energy: -148.262335 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.563 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -446.041690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.041690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.041690 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.769 local terms energy: -139.100048 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -422.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.678012 (E_RNA) where: Base-Base interactions energy: -274.482 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.938 local terms energy: -147.258050 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -419.118252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.118252 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.168 local terms energy: -132.750612 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -34.418 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -352.069839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069839 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.822 local terms energy: -117.412103 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -392.473358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473358 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -121.201 Base-Backbone interact. energy: -1.177 local terms energy: -126.770184 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.963 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -228.555211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.555211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555211 (E_RNA) where: Base-Base interactions energy: -137.779 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.296 local terms energy: -90.479786 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -137.457360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.457360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.457360 (E_RNA) where: Base-Base interactions energy: -60.046 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.589 local terms energy: -76.822161 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.356 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -128.936673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.936673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.936673 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -32.776 Base-Backbone interact. energy: -1.276 local terms energy: -82.419585 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: 3.064 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -459.102964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.102964 (E_RNA) where: Base-Base interactions energy: -306.790 where: short stacking energy: -145.759 Base-Backbone interact. energy: -3.829 local terms energy: -148.483351 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -447.701651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.701651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.701651 (E_RNA) where: Base-Base interactions energy: -296.325 where: short stacking energy: -131.703 Base-Backbone interact. energy: -1.122 local terms energy: -150.255260 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -41.280 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -436.301763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.301763 (E_RNA) where: Base-Base interactions energy: -297.684 where: short stacking energy: -128.821 Base-Backbone interact. energy: -1.674 local terms energy: -136.943773 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -42.746 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -436.253752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253752 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.261 local terms energy: -136.720279 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -411.841393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.841393 (E_RNA) where: Base-Base interactions energy: -279.000 where: short stacking energy: -127.993 Base-Backbone interact. energy: -1.217 local terms energy: -131.624703 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.256 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -386.489810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.489810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489810 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.615 local terms energy: -128.559779 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -37.073 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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -343.712068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712068 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -102.768 Base-Backbone interact. energy: 0.875 local terms energy: -119.858743 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -239.115415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.115415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115415 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.369 local terms energy: -100.340059 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -153.667557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.667557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.667557 (E_RNA) where: Base-Base interactions energy: -75.939 where: short stacking energy: -60.606 Base-Backbone interact. energy: 0.571 local terms energy: -78.299042 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -6.502 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -129.038609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.038609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.038609 (E_RNA) where: Base-Base interactions energy: -49.770 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.006 local terms energy: -79.262029 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -8.010 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -463.058899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.058899 (E_RNA) where: Base-Base interactions energy: -316.380 where: short stacking energy: -138.626 Base-Backbone interact. energy: -2.994 local terms energy: -143.684882 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -44.342 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -445.613121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.613121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.613121 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -134.435 Base-Backbone interact. energy: -1.870 local terms energy: -146.291762 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.808 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -447.182633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.182633 (E_RNA) where: Base-Base interactions energy: -301.791 where: short stacking energy: -135.549 Base-Backbone interact. energy: 0.072 local terms energy: -145.464405 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -435.847300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.847300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.847300 (E_RNA) where: Base-Base interactions energy: -295.389 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.937 local terms energy: -139.521740 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -42.197 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -417.799542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.799542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.799542 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -125.006 Base-Backbone interact. energy: -1.475 local terms energy: -124.913255 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -34.862 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -381.085333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.085333 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.034 local terms energy: -124.224520 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -33.254 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -356.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.418797 (E_RNA) where: Base-Base interactions energy: -234.341 where: short stacking energy: -116.291 Base-Backbone interact. energy: 2.728 local terms energy: -124.805236 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -30.566 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -241.421397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.421397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.421397 (E_RNA) where: Base-Base interactions energy: -140.093 where: short stacking energy: -83.300 Base-Backbone interact. energy: 1.372 local terms energy: -102.700563 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -15.389 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: 228 Temperature: 1.300000 Total energy: -136.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.554693 (E_RNA) where: Base-Base interactions energy: -50.378 where: short stacking energy: -47.239 Base-Backbone interact. energy: 2.098 local terms energy: -88.274221 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -5.122 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -140.486845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.486845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.486845 (E_RNA) where: Base-Base interactions energy: -54.984 where: short stacking energy: -31.842 Base-Backbone interact. energy: -1.160 local terms energy: -84.343104 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -464.857451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.857451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.857451 (E_RNA) where: Base-Base interactions energy: -315.087 where: short stacking energy: -154.856 Base-Backbone interact. energy: -2.346 local terms energy: -147.424933 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -458.184073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.184073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.184073 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.532 local terms energy: -151.629524 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.568 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -439.913226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.913226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.913226 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.169 local terms energy: -137.242787 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -39.217 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -432.697153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.697153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.697153 (E_RNA) where: Base-Base interactions energy: -295.407 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.518 local terms energy: -136.772366 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -424.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820935 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.021 local terms energy: -135.606798 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.490 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -369.911914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.911914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911914 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.929 local terms energy: -126.986145 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.340 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -377.641552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.641552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.641552 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.469 local terms energy: -127.996136 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -236.152155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.152155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.152155 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.117 local terms energy: -104.850058 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -134.277269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.277269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.277269 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.742 local terms energy: -90.462257 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -124.958498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.958498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.958498 (E_RNA) where: Base-Base interactions energy: -49.554 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.017 local terms energy: -75.386725 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: 1.898 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -466.839161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839161 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -149.875 Base-Backbone interact. energy: -1.493 local terms energy: -149.772811 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.147 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -457.833336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.833336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833336 (E_RNA) where: Base-Base interactions energy: -304.744 where: short stacking energy: -136.572 Base-Backbone interact. energy: -2.035 local terms energy: -151.055031 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -45.225 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -450.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653890 (E_RNA) where: Base-Base interactions energy: -305.819 where: short stacking energy: -144.649 Base-Backbone interact. energy: -2.118 local terms energy: -142.716837 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -426.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.287558 (E_RNA) where: Base-Base interactions energy: -293.840 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.628 local terms energy: -131.819465 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -40.059 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -432.224360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.224360 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -130.738 Base-Backbone interact. energy: -1.970 local terms energy: -139.857196 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -43.226 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -374.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042480 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.354 local terms energy: -118.235870 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.522 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -374.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.983924 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -125.371 Base-Backbone interact. energy: -2.551 local terms energy: -117.906384 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -233.956755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.956755 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -83.613 Base-Backbone interact. energy: 1.810 local terms energy: -100.896910 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -12.842 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: 230 Temperature: 1.300000 Total energy: -137.254595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.254595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.254595 (E_RNA) where: Base-Base interactions energy: -59.168 where: short stacking energy: -38.103 Base-Backbone interact. energy: 2.085 local terms energy: -80.172282 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.860 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -132.084942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.084942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.084942 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.920 local terms energy: -75.539627 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -468.940514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.940514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940514 (E_RNA) where: Base-Base interactions energy: -316.118 where: short stacking energy: -147.984 Base-Backbone interact. energy: -1.785 local terms energy: -151.037653 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.072 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -450.463078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463078 (E_RNA) where: Base-Base interactions energy: -306.626 where: short stacking energy: -142.198 Base-Backbone interact. energy: -1.815 local terms energy: -142.022204 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -39.012 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -432.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.106303 (E_RNA) where: Base-Base interactions energy: -287.243 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.245 local terms energy: -144.618343 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -433.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.312464 (E_RNA) where: Base-Base interactions energy: -298.991 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.914 local terms energy: -133.406879 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -422.635075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.635075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635075 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -121.162 Base-Backbone interact. energy: -1.183 local terms energy: -134.951990 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -372.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.252183 (E_RNA) where: Base-Base interactions energy: -250.460 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.335 local terms energy: -121.456905 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.571 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -371.086926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086926 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -125.024 Base-Backbone interact. energy: -2.192 local terms energy: -119.545253 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -34.975 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -222.414501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414501 (E_RNA) where: Base-Base interactions energy: -117.362 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.364 local terms energy: -104.688484 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -157.520401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.520401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.520401 (E_RNA) where: Base-Base interactions energy: -79.921 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.089 local terms energy: -77.510073 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -2.736 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -133.940662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.940662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.940662 (E_RNA) where: Base-Base interactions energy: -51.898 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.804 local terms energy: -81.238739 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -465.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419599 (E_RNA) where: Base-Base interactions energy: -312.959 where: short stacking energy: -144.262 Base-Backbone interact. energy: -1.492 local terms energy: -150.968649 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -43.922 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -451.127848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.127848 (E_RNA) where: Base-Base interactions energy: -306.480 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.433 local terms energy: -143.214513 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -40.698 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -446.717737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.717737 (E_RNA) where: Base-Base interactions energy: -308.363 where: short stacking energy: -144.750 Base-Backbone interact. energy: 0.171 local terms energy: -138.525730 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -428.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.330162 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.264 local terms energy: -131.201803 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -37.589 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -421.951514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.951514 (E_RNA) where: Base-Base interactions energy: -283.426 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.725 local terms energy: -137.801046 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -374.769145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.769145 (E_RNA) where: Base-Base interactions energy: -241.155 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.737 local terms energy: -132.877151 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -347.754112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.754112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.754112 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.826 local terms energy: -116.146332 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -224.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.880328 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -73.946 Base-Backbone interact. energy: -1.035 local terms energy: -97.465787 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -14.854 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -145.958485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.958485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.958485 (E_RNA) where: Base-Base interactions energy: -57.766 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.349 local terms energy: -87.843463 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -6.691 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -151.712444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.712444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.712444 (E_RNA) where: Base-Base interactions energy: -79.737 where: short stacking energy: -47.743 Base-Backbone interact. energy: 7.019 local terms energy: -78.994390 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -5.198 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -462.735691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735691 (E_RNA) where: Base-Base interactions energy: -321.944 where: short stacking energy: -145.301 Base-Backbone interact. energy: -1.511 local terms energy: -139.280830 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -44.131 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -452.796521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.796521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.796521 (E_RNA) where: Base-Base interactions energy: -307.514 where: short stacking energy: -137.327 Base-Backbone interact. energy: -1.963 local terms energy: -143.319903 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.385 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -447.634992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.634992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.634992 (E_RNA) where: Base-Base interactions energy: -309.622 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.575 local terms energy: -137.437598 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -450.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.919096 (E_RNA) where: Base-Base interactions energy: -300.871 where: short stacking energy: -137.334 Base-Backbone interact. energy: -2.965 local terms energy: -147.082542 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -43.410 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -419.778280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.778280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.778280 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.843 local terms energy: -137.235291 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -15.733 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -371.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.911593 (E_RNA) where: Base-Base interactions energy: -242.789 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.392 local terms energy: -128.730753 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -30.690 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -368.775426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.775426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.775426 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -112.386 Base-Backbone interact. energy: -1.350 local terms energy: -132.012751 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.242 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -223.188042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.188042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.188042 (E_RNA) where: Base-Base interactions energy: -127.487 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.048 local terms energy: -95.652699 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -136.365966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.365966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.365966 (E_RNA) where: Base-Base interactions energy: -52.180 where: short stacking energy: -44.088 Base-Backbone interact. energy: 2.820 local terms energy: -87.005968 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -124.746263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.746263 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.250 local terms energy: -78.041476 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -2.892 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -455.375426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.375426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375426 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -140.437 Base-Backbone interact. energy: -1.766 local terms energy: -145.643076 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -42.441 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -452.545416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545416 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -139.639 Base-Backbone interact. energy: -1.270 local terms energy: -146.042765 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -42.428 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -451.822374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822374 (E_RNA) where: Base-Base interactions energy: -302.003 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.909 local terms energy: -148.910022 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -439.287687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.287687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.287687 (E_RNA) where: Base-Base interactions energy: -293.888 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.075 local terms energy: -145.324926 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -421.874129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.874129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.874129 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -125.170 Base-Backbone interact. energy: -1.318 local terms energy: -132.106070 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -356.774269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774269 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -123.419 Base-Backbone interact. energy: 0.495 local terms energy: -111.911008 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -357.565812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.565812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.565812 (E_RNA) where: Base-Base interactions energy: -220.974 where: short stacking energy: -105.609 Base-Backbone interact. energy: -0.585 local terms energy: -136.007196 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -34.549 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -230.343163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.343163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.343163 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -63.398 Base-Backbone interact. energy: 0.012 local terms energy: -105.334135 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -17.216 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: 234 Temperature: 1.300000 Total energy: -141.857689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.857689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.857689 (E_RNA) where: Base-Base interactions energy: -72.291 where: short stacking energy: -52.113 Base-Backbone interact. energy: -0.454 local terms energy: -69.112625 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -139.139471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.139471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.139471 (E_RNA) where: Base-Base interactions energy: -56.914 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.086 local terms energy: -82.139843 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -0.656 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -465.766384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.766384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.766384 (E_RNA) where: Base-Base interactions energy: -312.583 where: short stacking energy: -148.762 Base-Backbone interact. energy: -1.274 local terms energy: -151.908734 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -44.231 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: 235 Temperature: 0.950000 Total energy: -455.208062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.208062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208062 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -132.987 Base-Backbone interact. energy: -1.563 local terms energy: -148.393575 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.784 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -440.637453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.637453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637453 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -126.897 Base-Backbone interact. energy: -1.059 local terms energy: -136.128308 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.260 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -430.475310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475310 (E_RNA) where: Base-Base interactions energy: -299.828 where: short stacking energy: -130.573 Base-Backbone interact. energy: -2.848 local terms energy: -127.799235 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -432.995858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.995858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.995858 (E_RNA) where: Base-Base interactions energy: -287.280 where: short stacking energy: -133.788 Base-Backbone interact. energy: -1.145 local terms energy: -144.570415 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -370.947352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947352 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -116.533 Base-Backbone interact. energy: -1.940 local terms energy: -118.920075 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.055 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -360.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.007153 (E_RNA) where: Base-Base interactions energy: -249.785 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.158 local terms energy: -110.064130 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -30.950 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -228.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.325781 (E_RNA) where: Base-Base interactions energy: -137.041 where: short stacking energy: -65.095 Base-Backbone interact. energy: -1.334 local terms energy: -89.950498 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -5.711 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -142.687087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.687087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.687087 (E_RNA) where: Base-Base interactions energy: -56.699 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.597 local terms energy: -85.391266 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -2.742 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -139.418107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.418107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.418107 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -45.938 Base-Backbone interact. energy: -0.158 local terms energy: -88.447626 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -466.919212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.919212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919212 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -145.682 Base-Backbone interact. energy: -2.018 local terms energy: -144.784866 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -44.306 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -457.189289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.189289 (E_RNA) where: Base-Base interactions energy: -311.654 where: short stacking energy: -141.713 Base-Backbone interact. energy: -2.280 local terms energy: -143.255479 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -43.981 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -446.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126326 (E_RNA) where: Base-Base interactions energy: -302.582 where: short stacking energy: -147.693 Base-Backbone interact. energy: -1.440 local terms energy: -142.103480 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -45.963 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -440.205791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.205791 (E_RNA) where: Base-Base interactions energy: -305.941 where: short stacking energy: -141.870 Base-Backbone interact. energy: -2.223 local terms energy: -132.041620 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -432.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.163789 (E_RNA) where: Base-Base interactions energy: -291.612 where: short stacking energy: -131.294 Base-Backbone interact. energy: -1.459 local terms energy: -139.093298 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -366.762821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762821 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.841 local terms energy: -126.997919 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -32.594 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -354.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109174 (E_RNA) where: Base-Base interactions energy: -225.974 where: short stacking energy: -109.417 Base-Backbone interact. energy: 0.826 local terms energy: -128.960596 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.841 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -215.256385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.256385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.256385 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.194 local terms energy: -93.443699 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -155.133428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.133428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133428 (E_RNA) where: Base-Base interactions energy: -65.305 where: short stacking energy: -47.079 Base-Backbone interact. energy: -0.535 local terms energy: -89.293853 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -2.638 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -139.544548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.544548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.544548 (E_RNA) where: Base-Base interactions energy: -75.360 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.255 local terms energy: -63.928941 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: 4.021 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -471.273848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273848 (E_RNA) where: Base-Base interactions energy: -323.475 where: short stacking energy: -144.321 Base-Backbone interact. energy: -2.217 local terms energy: -145.582416 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -42.350 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: 237 Temperature: 0.950000 Total energy: -464.329327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.329327 (E_RNA) where: Base-Base interactions energy: -315.973 where: short stacking energy: -145.480 Base-Backbone interact. energy: -2.263 local terms energy: -146.093554 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -437.619125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.619125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.619125 (E_RNA) where: Base-Base interactions energy: -299.130 where: short stacking energy: -136.861 Base-Backbone interact. energy: -1.803 local terms energy: -136.685555 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -443.884483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.884483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.884483 (E_RNA) where: Base-Base interactions energy: -295.830 where: short stacking energy: -132.823 Base-Backbone interact. energy: 0.238 local terms energy: -148.292208 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.675 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -434.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.592228 (E_RNA) where: Base-Base interactions energy: -289.789 where: short stacking energy: -132.567 Base-Backbone interact. energy: -1.526 local terms energy: -143.277334 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -368.424973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424973 (E_RNA) where: Base-Base interactions energy: -229.490 where: short stacking energy: -110.507 Base-Backbone interact. energy: -1.162 local terms energy: -137.773436 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -34.097 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -347.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.904072 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -101.873 Base-Backbone interact. energy: -1.011 local terms energy: -118.802754 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -216.474116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.474116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.474116 (E_RNA) where: Base-Base interactions energy: -111.979 where: short stacking energy: -53.901 Base-Backbone interact. energy: 0.693 local terms energy: -105.187936 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -133.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152515 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.273 local terms energy: -88.941948 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -1.137 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -129.301214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.301214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.301214 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.232 local terms energy: -89.056750 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -456.350816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350816 (E_RNA) where: Base-Base interactions energy: -310.484 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.804 local terms energy: -145.063037 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -42.651 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: 238 Temperature: 0.950000 Total energy: -460.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736199 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -143.215 Base-Backbone interact. energy: -1.005 local terms energy: -146.015062 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.651 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -432.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.387677 (E_RNA) where: Base-Base interactions energy: -284.101 where: short stacking energy: -129.666 Base-Backbone interact. energy: -1.249 local terms energy: -147.038430 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -438.240259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.240259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.240259 (E_RNA) where: Base-Base interactions energy: -296.666 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.272 local terms energy: -141.302599 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -46.066 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -371.724771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.724771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.724771 (E_RNA) where: Base-Base interactions energy: -247.574 where: short stacking energy: -114.621 Base-Backbone interact. energy: -1.733 local terms energy: -122.417424 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -406.868246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.868246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.868246 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -117.525 Base-Backbone interact. energy: -1.232 local terms energy: -127.041608 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.878 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: 238 Temperature: 1.200000 Total energy: -361.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.435863 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.204 local terms energy: -121.395769 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -234.637151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637151 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -61.851 Base-Backbone interact. energy: -0.767 local terms energy: -108.116055 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -19.272 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -156.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.515565 (E_RNA) where: Base-Base interactions energy: -81.616 where: short stacking energy: -48.557 Base-Backbone interact. energy: -1.173 local terms energy: -73.725862 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -10.250 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -131.784973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784973 (E_RNA) where: Base-Base interactions energy: -49.439 where: short stacking energy: -49.439 Base-Backbone interact. energy: 0.037 local terms energy: -82.383075 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: 4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -463.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835389 (E_RNA) where: Base-Base interactions energy: -310.157 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.601 local terms energy: -153.077544 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.946 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -452.842582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.842582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842582 (E_RNA) where: Base-Base interactions energy: -309.461 where: short stacking energy: -144.982 Base-Backbone interact. energy: -1.231 local terms energy: -142.150282 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -43.357 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -434.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.998703 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.027 local terms energy: -139.610843 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -434.914558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.914558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.914558 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -131.968 Base-Backbone interact. energy: -2.017 local terms energy: -144.291694 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -42.932 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -386.265028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.265028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.265028 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.004 local terms energy: -130.020461 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -409.796621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.796621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.796621 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -127.193 Base-Backbone interact. energy: 0.141 local terms energy: -127.190376 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.953 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -363.526441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.526441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.526441 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.877 local terms energy: -126.803542 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -219.212642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.212642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.212642 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.367 local terms energy: -95.550173 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -140.317510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.317510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.317510 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.963 local terms energy: -91.615878 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -133.610585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.610585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.610585 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.832 local terms energy: -70.558579 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -467.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.802615 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -140.237 Base-Backbone interact. energy: -2.270 local terms energy: -155.773830 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.062 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -461.110951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110951 (E_RNA) where: Base-Base interactions energy: -312.568 where: short stacking energy: -140.397 Base-Backbone interact. energy: -1.452 local terms energy: -147.091247 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -42.860 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -451.040188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.040188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040188 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -132.886 Base-Backbone interact. energy: -2.591 local terms energy: -146.228793 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -41.428 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -437.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.356276 (E_RNA) where: Base-Base interactions energy: -305.980 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.207 local terms energy: -131.169105 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -419.551554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.551554 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.862 local terms energy: -128.885246 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -39.072 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -384.297399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.297399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.297399 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.710 local terms energy: -126.770625 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -41.063 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -344.681634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.681634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.681634 (E_RNA) where: Base-Base interactions energy: -230.784 where: short stacking energy: -123.303 Base-Backbone interact. energy: 0.620 local terms energy: -114.517812 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -33.586 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -215.112431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112431 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.225 local terms energy: -104.737362 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -8.509 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -151.303304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303304 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -51.475 Base-Backbone interact. energy: 3.048 local terms energy: -76.630667 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -138.110293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.110293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.110293 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -39.368 Base-Backbone interact. energy: -0.092 local terms energy: -97.405531 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -12.296 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -455.377561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377561 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -135.104 Base-Backbone interact. energy: -2.646 local terms energy: -154.393014 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -459.245814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.245814 (E_RNA) where: Base-Base interactions energy: -299.388 where: short stacking energy: -137.157 Base-Backbone interact. energy: -3.106 local terms energy: -156.752292 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -46.225 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -437.674064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.674064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674064 (E_RNA) where: Base-Base interactions energy: -286.676 where: short stacking energy: -129.232 Base-Backbone interact. energy: -1.058 local terms energy: -149.939711 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -43.179 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -433.349799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.349799 (E_RNA) where: Base-Base interactions energy: -302.041 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.416 local terms energy: -130.892288 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.754 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -402.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636744 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.325 local terms energy: -132.780899 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.606 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -389.268159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.268159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.268159 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.416 local terms energy: -131.032132 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -34.414 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -322.247472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247472 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.305 local terms energy: -121.506024 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -29.681 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -210.927721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.927721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.927721 (E_RNA) where: Base-Base interactions energy: -120.058 where: short stacking energy: -64.684 Base-Backbone interact. energy: -1.023 local terms energy: -89.846096 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -138.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759613 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -34.112 Base-Backbone interact. energy: -1.943 local terms energy: -94.717748 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -146.755516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.755516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.755516 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -47.311 Base-Backbone interact. energy: 0.584 local terms energy: -84.642823 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -15.812 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -474.112406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.112406 (E_RNA) where: Base-Base interactions energy: -312.285 where: short stacking energy: -141.408 Base-Backbone interact. energy: -2.161 local terms energy: -159.666693 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -452.978514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.978514 (E_RNA) where: Base-Base interactions energy: -302.601 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.706 local terms energy: -149.672111 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.959 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: 242 Temperature: 1.000000 Total energy: -432.269654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.269654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.269654 (E_RNA) where: Base-Base interactions energy: -283.294 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.169 local terms energy: -149.144267 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -38.797 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -425.817924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.817924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.817924 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -134.296 Base-Backbone interact. energy: -1.197 local terms energy: -141.030914 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -381.620916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.620916 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -118.159 Base-Backbone interact. energy: 0.291 local terms energy: -129.049523 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -34.684 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -375.929132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.929132 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.130 local terms energy: -117.687802 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -357.139459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139459 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -117.632 Base-Backbone interact. energy: -1.648 local terms energy: -122.525738 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -229.316169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316169 (E_RNA) where: Base-Base interactions energy: -138.733 where: short stacking energy: -65.340 Base-Backbone interact. energy: -1.267 local terms energy: -89.315985 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -8.180 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -133.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.577233 (E_RNA) where: Base-Base interactions energy: -59.856 where: short stacking energy: -35.244 Base-Backbone interact. energy: 2.892 local terms energy: -76.612951 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: 5.311 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -134.855476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.855476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.855476 (E_RNA) where: Base-Base interactions energy: -51.777 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.049 local terms energy: -83.030281 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -469.216978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.216978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216978 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -152.404 Base-Backbone interact. energy: -1.315 local terms energy: -151.212459 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -452.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778083 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -142.491 Base-Backbone interact. energy: -2.637 local terms energy: -141.977160 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -441.413027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413027 (E_RNA) where: Base-Base interactions energy: -297.817 where: short stacking energy: -136.787 Base-Backbone interact. energy: -2.311 local terms energy: -141.284616 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -43.841 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -439.775873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775873 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.374 local terms energy: -139.995679 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -43.564 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -383.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886117 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -113.230 Base-Backbone interact. energy: -1.041 local terms energy: -129.293449 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -376.741834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741834 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.688 local terms energy: -124.279188 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -32.570 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -349.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162410 (E_RNA) where: Base-Base interactions energy: -222.785 where: short stacking energy: -97.790 Base-Backbone interact. energy: -1.393 local terms energy: -124.984887 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -205.436476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.436476 (E_RNA) where: Base-Base interactions energy: -112.513 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.149 local terms energy: -92.774326 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -9.366 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -129.600662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.600662 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.501 local terms energy: -80.375798 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.111 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -134.370971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.370971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.370971 (E_RNA) where: Base-Base interactions energy: -43.506 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.144 local terms energy: -90.721180 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -467.878262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.878262 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -150.069 Base-Backbone interact. energy: -2.040 local terms energy: -150.340633 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -43.620 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -444.985120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.985120 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -130.787 Base-Backbone interact. energy: -2.237 local terms energy: -135.941726 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -436.051919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.051919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.051919 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.111 local terms energy: -146.214439 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -438.018449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.018449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.018449 (E_RNA) where: Base-Base interactions energy: -300.206 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.634 local terms energy: -137.178130 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -391.067094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.067094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067094 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.241 local terms energy: -127.207128 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -34.697 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -372.119184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.119184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.119184 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -123.404 Base-Backbone interact. energy: -1.375 local terms energy: -115.636889 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -383.493260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.493260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.493260 (E_RNA) where: Base-Base interactions energy: -256.718 where: short stacking energy: -120.184 Base-Backbone interact. energy: -2.139 local terms energy: -124.636682 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -276.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266441 (E_RNA) where: Base-Base interactions energy: -166.159 where: short stacking energy: -72.194 Base-Backbone interact. energy: -1.280 local terms energy: -108.827205 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -13.806 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -135.596400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.596400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.596400 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.176 local terms energy: -83.398263 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.510 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -139.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.427540 (E_RNA) where: Base-Base interactions energy: -50.694 where: short stacking energy: -36.841 Base-Backbone interact. energy: -1.206 local terms energy: -87.527481 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -467.608133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.608133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608133 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -149.565 Base-Backbone interact. energy: -1.411 local terms energy: -145.428604 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.461 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -440.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.750929 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.544 local terms energy: -147.638352 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -437.775537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.775537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.775537 (E_RNA) where: Base-Base interactions energy: -296.957 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.847 local terms energy: -139.971704 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -393.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.835900 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.439 local terms energy: -131.637949 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -426.034015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.034015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.034015 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -122.364 Base-Backbone interact. energy: -0.736 local terms energy: -135.700853 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -40.575 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -382.620069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.620069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.620069 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -112.930 Base-Backbone interact. energy: -2.719 local terms energy: -129.251989 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.256 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -359.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535867 (E_RNA) where: Base-Base interactions energy: -240.998 where: short stacking energy: -116.193 Base-Backbone interact. energy: -1.430 local terms energy: -117.107996 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -260.270069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.270069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.270069 (E_RNA) where: Base-Base interactions energy: -161.931 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.840 local terms energy: -97.498966 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -14.643 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -160.891119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.891119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.891119 (E_RNA) where: Base-Base interactions energy: -71.513 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.758 local terms energy: -88.620331 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -130.808843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.808843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808843 (E_RNA) where: Base-Base interactions energy: -37.204 where: short stacking energy: -37.204 Base-Backbone interact. energy: 1.447 local terms energy: -95.051171 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -0.846 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -469.165597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.165597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.165597 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -139.841 Base-Backbone interact. energy: -2.156 local terms energy: -145.404891 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.371 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -453.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.654804 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -142.370 Base-Backbone interact. energy: -1.752 local terms energy: -141.007093 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -43.281 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -447.841679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.841679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.841679 (E_RNA) where: Base-Base interactions energy: -301.382 where: short stacking energy: -143.142 Base-Backbone interact. energy: -1.470 local terms energy: -144.989809 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -379.889531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889531 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.319 local terms energy: -139.733723 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -445.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.798648 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -135.635 Base-Backbone interact. energy: -1.633 local terms energy: -152.315851 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.294 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: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -386.636276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636276 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -127.016 Base-Backbone interact. energy: -1.282 local terms energy: -128.714175 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.328 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -365.128053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.128053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.128053 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -109.169 Base-Backbone interact. energy: 0.507 local terms energy: -128.768743 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -271.397581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.397581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.397581 (E_RNA) where: Base-Base interactions energy: -180.419 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.638 local terms energy: -90.340454 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -14.275 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -140.537127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.537127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.537127 (E_RNA) where: Base-Base interactions energy: -58.912 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.278 local terms energy: -81.346998 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -145.084186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.084186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.084186 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -43.644 Base-Backbone interact. energy: 0.135 local terms energy: -73.170142 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: 1.810 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -456.516382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.516382 (E_RNA) where: Base-Base interactions energy: -304.194 where: short stacking energy: -144.641 Base-Backbone interact. energy: -1.050 local terms energy: -151.272873 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -464.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383868 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -148.397 Base-Backbone interact. energy: -2.923 local terms energy: -147.093832 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -444.408435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.408435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.408435 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.321 local terms energy: -137.553394 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -43.585 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -441.420639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.420639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.420639 (E_RNA) where: Base-Base interactions energy: -294.415 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.370 local terms energy: -146.636158 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -45.994 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: 247 Temperature: 1.100000 Total energy: -384.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585136 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.618 local terms energy: -129.799216 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -36.749 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: 247 Temperature: 1.150000 Total energy: -378.845666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.845666 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -121.744 Base-Backbone interact. energy: -2.146 local terms energy: -120.509119 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -353.202080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.202080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.202080 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -105.930 Base-Backbone interact. energy: -1.822 local terms energy: -118.204180 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -33.695 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -278.315432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.315432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.315432 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -72.776 Base-Backbone interact. energy: 0.348 local terms energy: -106.667591 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -19.904 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: 247 Temperature: 1.300000 Total energy: -145.772819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.772819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.772819 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -48.731 Base-Backbone interact. energy: 1.472 local terms energy: -74.479616 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -177.781961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.781961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.781961 (E_RNA) where: Base-Base interactions energy: -67.857 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.372 local terms energy: -109.552790 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -6.479 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -467.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825589 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -137.707 Base-Backbone interact. energy: -1.006 local terms energy: -150.690421 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.044 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -452.236691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236691 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.192 local terms energy: -147.538005 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -436.140896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.140896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.140896 (E_RNA) where: Base-Base interactions energy: -294.702 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.151 local terms energy: -141.590184 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -436.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341968 (E_RNA) where: Base-Base interactions energy: -296.862 where: short stacking energy: -138.304 Base-Backbone interact. energy: -1.182 local terms energy: -138.297663 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -44.621 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -409.260841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.260841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.260841 (E_RNA) where: Base-Base interactions energy: -286.966 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.086 local terms energy: -122.208490 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -381.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113976 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -123.217 Base-Backbone interact. energy: -1.279 local terms energy: -130.874863 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -350.591489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.591489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.591489 (E_RNA) where: Base-Base interactions energy: -237.474 where: short stacking energy: -122.137 Base-Backbone interact. energy: 0.952 local terms energy: -114.069317 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -300.242567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.242567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242567 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -89.748 Base-Backbone interact. energy: -1.402 local terms energy: -105.875687 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -150.372491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.372491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.372491 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -51.772 Base-Backbone interact. energy: 0.826 local terms energy: -81.996291 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -132.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.466080 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -44.977 Base-Backbone interact. energy: -1.625 local terms energy: -82.590647 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: 6.970 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -464.276840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.276840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.276840 (E_RNA) where: Base-Base interactions energy: -308.675 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.569 local terms energy: -155.032983 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -452.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.717660 (E_RNA) where: Base-Base interactions energy: -305.800 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.578 local terms energy: -146.339902 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -41.044 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: 249 Temperature: 1.000000 Total energy: -439.438345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.438345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438345 (E_RNA) where: Base-Base interactions energy: -303.500 where: short stacking energy: -136.005 Base-Backbone interact. energy: -1.868 local terms energy: -134.070756 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -41.185 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -422.979931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.979931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.979931 (E_RNA) where: Base-Base interactions energy: -291.110 where: short stacking energy: -135.894 Base-Backbone interact. energy: -1.334 local terms energy: -130.535723 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.977 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -420.174695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.174695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.174695 (E_RNA) where: Base-Base interactions energy: -290.409 where: short stacking energy: -132.903 Base-Backbone interact. energy: 0.375 local terms energy: -130.140239 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.412 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -393.027611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.027611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.027611 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -112.313 Base-Backbone interact. energy: -2.343 local terms energy: -134.910130 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -346.089229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.089229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.089229 (E_RNA) where: Base-Base interactions energy: -227.692 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.381 local terms energy: -118.016879 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -32.607 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -312.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.916425 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.826 local terms energy: -120.766802 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -16.937 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -127.426328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.426328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.426328 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -34.221 Base-Backbone interact. energy: 1.460 local terms energy: -93.471957 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -4.807 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -150.383580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.383580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.383580 (E_RNA) where: Base-Base interactions energy: -61.069 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.122 local terms energy: -89.192631 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -8.272 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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -459.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.801156 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.495 local terms energy: -144.641390 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -44.206 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -454.589514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.589514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.589514 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -145.706 Base-Backbone interact. energy: -1.415 local terms energy: -132.296753 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -43.965 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -448.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.170748 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -147.497 Base-Backbone interact. energy: -1.331 local terms energy: -137.854464 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -445.804990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.804990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.804990 (E_RNA) where: Base-Base interactions energy: -300.998 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.006 local terms energy: -144.813272 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -40.987 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -409.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.128925 (E_RNA) where: Base-Base interactions energy: -273.160 where: short stacking energy: -121.860 Base-Backbone interact. energy: -2.068 local terms energy: -133.901178 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -424.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.991582 (E_RNA) where: Base-Base interactions energy: -281.380 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.231 local terms energy: -143.380629 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -39.352 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -348.920642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920642 (E_RNA) where: Base-Base interactions energy: -223.966 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.893 local terms energy: -124.061519 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -28.519 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -276.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.976802 (E_RNA) where: Base-Base interactions energy: -176.635 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.426 local terms energy: -99.915034 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -148.828358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.828358 (E_RNA) where: Base-Base interactions energy: -58.473 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.848 local terms energy: -89.507712 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -140.365633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365633 (E_RNA) where: Base-Base interactions energy: -77.992 where: short stacking energy: -37.771 Base-Backbone interact. energy: 1.301 local terms energy: -63.675233 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: 4.735 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -459.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.886232 (E_RNA) where: Base-Base interactions energy: -305.864 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.640 local terms energy: -153.382750 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -44.128 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -458.060168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.060168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.060168 (E_RNA) where: Base-Base interactions energy: -305.107 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.681 local terms energy: -152.271901 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -43.689 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -445.163110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.163110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.163110 (E_RNA) where: Base-Base interactions energy: -297.935 where: short stacking energy: -134.217 Base-Backbone interact. energy: -1.756 local terms energy: -145.472684 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -437.836750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.836750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.836750 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.867 local terms energy: -137.106874 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.971 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -391.170456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.170456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.170456 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -121.140 Base-Backbone interact. energy: 0.110 local terms energy: -131.423333 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -420.727588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.727588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.727588 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.603 local terms energy: -135.501928 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -41.986 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -359.733224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.733224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733224 (E_RNA) where: Base-Base interactions energy: -246.292 where: short stacking energy: -123.540 Base-Backbone interact. energy: 0.605 local terms energy: -114.046338 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -263.073242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073242 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.914 local terms energy: -91.618048 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -17.254 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: 251 Temperature: 1.300000 Total energy: -155.373360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.373360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.373360 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -45.439 Base-Backbone interact. energy: -2.543 local terms energy: -79.595050 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: 2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -131.387678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.387678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.387678 (E_RNA) where: Base-Base interactions energy: -48.066 where: short stacking energy: -37.212 Base-Backbone interact. energy: -0.432 local terms energy: -82.890092 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -460.783768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.783768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783768 (E_RNA) where: Base-Base interactions energy: -307.176 where: short stacking energy: -141.092 Base-Backbone interact. energy: -1.327 local terms energy: -152.281637 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -42.903 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -459.946463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946463 (E_RNA) where: Base-Base interactions energy: -313.694 where: short stacking energy: -144.523 Base-Backbone interact. energy: -1.360 local terms energy: -144.892539 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -43.290 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -444.868958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.868958 (E_RNA) where: Base-Base interactions energy: -303.747 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.879 local terms energy: -140.243344 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.344 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -427.111589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.111589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111589 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -127.408 Base-Backbone interact. energy: -1.428 local terms energy: -137.666919 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -413.723444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.723444 (E_RNA) where: Base-Base interactions energy: -274.589 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.797 local terms energy: -138.337273 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.571 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -376.857692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.857692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857692 (E_RNA) where: Base-Base interactions energy: -245.943 where: short stacking energy: -114.206 Base-Backbone interact. energy: 0.374 local terms energy: -131.288463 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.562 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -341.552382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552382 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.506 local terms energy: -115.812954 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -22.962 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -255.292055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.292055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.292055 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.316 local terms energy: -92.753615 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -153.108529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.108529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.108529 (E_RNA) where: Base-Base interactions energy: -71.033 where: short stacking energy: -63.445 Base-Backbone interact. energy: 4.218 local terms energy: -86.292839 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -183.108430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.108430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.108430 (E_RNA) where: Base-Base interactions energy: -99.824 where: short stacking energy: -53.376 Base-Backbone interact. energy: 0.321 local terms energy: -83.604955 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -459.846788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846788 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -145.952 Base-Backbone interact. energy: -2.667 local terms energy: -159.856558 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -41.537 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -451.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097210 (E_RNA) where: Base-Base interactions energy: -315.882 where: short stacking energy: -139.876 Base-Backbone interact. energy: -1.141 local terms energy: -134.073784 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.606 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -434.814585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.814585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.814585 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -125.963 Base-Backbone interact. energy: -1.171 local terms energy: -141.703611 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.033 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -434.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945252 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -141.166 Base-Backbone interact. energy: -1.500 local terms energy: -138.298187 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -43.125 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -426.957966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.957966 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -130.035 Base-Backbone interact. energy: -1.385 local terms energy: -136.151537 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -41.497 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -382.811248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811248 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.684 local terms energy: -139.945976 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -385.509977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509977 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -115.467 Base-Backbone interact. energy: -1.380 local terms energy: -132.190488 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -257.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.604836 (E_RNA) where: Base-Base interactions energy: -154.940 where: short stacking energy: -68.927 Base-Backbone interact. energy: -0.969 local terms energy: -101.696097 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -12.270 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -139.708068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.708068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.708068 (E_RNA) where: Base-Base interactions energy: -66.765 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.540 local terms energy: -72.403138 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -0.529 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -204.036493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.036493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.036493 (E_RNA) where: Base-Base interactions energy: -110.881 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.267 local terms energy: -92.888660 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.860 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -463.051648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051648 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.836 local terms energy: -145.142511 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -42.276 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -455.084806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.084806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084806 (E_RNA) where: Base-Base interactions energy: -315.654 where: short stacking energy: -149.833 Base-Backbone interact. energy: -1.083 local terms energy: -138.348039 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.432 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -438.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.414728 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.009 local terms energy: -145.807779 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -434.131337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.131337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.131337 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.368 local terms energy: -136.889648 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.629 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: 254 Temperature: 1.100000 Total energy: -424.834692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.834692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834692 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.967 local terms energy: -139.927609 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -39.843 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -403.873564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.873564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.873564 (E_RNA) where: Base-Base interactions energy: -271.646 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.754 local terms energy: -131.473537 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -384.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063807 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.941 local terms energy: -118.018382 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -255.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.175642 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -76.557 Base-Backbone interact. energy: 1.868 local terms energy: -108.123921 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -13.271 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -248.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021466 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.309 local terms energy: -96.546218 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -138.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.371802 (E_RNA) where: Base-Base interactions energy: -41.522 where: short stacking energy: -41.699 Base-Backbone interact. energy: 0.291 local terms energy: -97.140162 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -7.911 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -462.688145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.688145 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -147.073 Base-Backbone interact. energy: -1.092 local terms energy: -149.637554 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -46.105 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -460.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.232788 (E_RNA) where: Base-Base interactions energy: -324.016 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.992 local terms energy: -135.224543 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -42.072 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -442.780927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.780927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.780927 (E_RNA) where: Base-Base interactions energy: -306.352 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.128 local terms energy: -136.300869 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -436.831385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831385 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -129.220 Base-Backbone interact. energy: -1.754 local terms energy: -141.941156 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.813 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -434.990583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.990583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990583 (E_RNA) where: Base-Base interactions energy: -298.449 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.339 local terms energy: -136.202079 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -411.241574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.241574 (E_RNA) where: Base-Base interactions energy: -280.345 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.492 local terms energy: -130.404500 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -36.675 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -371.905397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.905397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.905397 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -114.291 Base-Backbone interact. energy: -1.221 local terms energy: -126.373297 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -248.441697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.441697 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.334 local terms energy: -95.940031 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -250.836730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.836730 (E_RNA) where: Base-Base interactions energy: -157.756 where: short stacking energy: -82.526 Base-Backbone interact. energy: 1.633 local terms energy: -94.714094 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -138.240842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.240842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.240842 (E_RNA) where: Base-Base interactions energy: -57.466 where: short stacking energy: -42.203 Base-Backbone interact. energy: -3.221 local terms energy: -77.553610 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -466.433275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.433275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433275 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.113 local terms energy: -148.300630 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -453.264730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264730 (E_RNA) where: Base-Base interactions energy: -308.375 where: short stacking energy: -142.921 Base-Backbone interact. energy: -2.093 local terms energy: -142.796723 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -44.690 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -447.540429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.540429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540429 (E_RNA) where: Base-Base interactions energy: -294.619 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.760 local terms energy: -152.161083 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -435.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341004 (E_RNA) where: Base-Base interactions energy: -295.818 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.003 local terms energy: -139.519223 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -417.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919664 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.690 local terms energy: -139.279433 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -387.929295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.929295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.929295 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.798 local terms energy: -121.682735 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -35.452 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -335.612680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.612680 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.294 local terms energy: -120.841748 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -255.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090868 (E_RNA) where: Base-Base interactions energy: -152.519 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.379 local terms energy: -102.192556 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -221.159758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159758 (E_RNA) where: Base-Base interactions energy: -126.850 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.481 local terms energy: -93.828632 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -132.363298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.363298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.363298 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.250 local terms energy: -73.754260 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -6.287 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: 257 Temperature: 0.900000 Total energy: -456.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.048939 (E_RNA) where: Base-Base interactions energy: -302.091 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.949 local terms energy: -153.009440 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -456.494626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.494626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.494626 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -141.468 Base-Backbone interact. energy: -2.752 local terms energy: -136.597672 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -444.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.395424 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -134.845 Base-Backbone interact. energy: -1.638 local terms energy: -143.405226 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -41.600 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -429.058659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058659 (E_RNA) where: Base-Base interactions energy: -292.119 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.846 local terms energy: -136.094046 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.389 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -422.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.565274 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.623 local terms energy: -138.178505 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -377.344395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.344395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.344395 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.079 local terms energy: -129.561968 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -364.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319455 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.372 local terms energy: -126.098313 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -32.410 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -225.187264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.187264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.187264 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.220 local terms energy: -85.455066 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -11.825 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -223.002608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002608 (E_RNA) where: Base-Base interactions energy: -129.165 where: short stacking energy: -80.351 Base-Backbone interact. energy: -0.178 local terms energy: -93.659761 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -132.179097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.179097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.179097 (E_RNA) where: Base-Base interactions energy: -55.653 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.502 local terms energy: -76.024579 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: 1.580 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -457.238513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.238513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.238513 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -132.454 Base-Backbone interact. energy: -2.631 local terms energy: -147.931613 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.442 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -445.153778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.153778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.153778 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.591 local terms energy: -143.442702 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -436.049996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.049996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.049996 (E_RNA) where: Base-Base interactions energy: -281.986 where: short stacking energy: -129.253 Base-Backbone interact. energy: 0.392 local terms energy: -154.455599 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -418.262991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.262991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.262991 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -118.056 Base-Backbone interact. energy: -1.652 local terms energy: -134.857879 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -32.754 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -428.532338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.532338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.532338 (E_RNA) where: Base-Base interactions energy: -296.052 where: short stacking energy: -130.146 Base-Backbone interact. energy: -1.238 local terms energy: -131.242954 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -41.065 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -371.739222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.739222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.739222 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.289 local terms energy: -114.261985 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -371.741277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741277 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.827 local terms energy: -138.627863 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -37.163 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -219.298785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.298785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.298785 (E_RNA) where: Base-Base interactions energy: -121.845 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.154 local terms energy: -97.300025 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -16.569 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: 258 Temperature: 1.300000 Total energy: -234.455579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.455579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.455579 (E_RNA) where: Base-Base interactions energy: -129.559 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.412 local terms energy: -104.484444 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -14.600 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -139.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.428079 (E_RNA) where: Base-Base interactions energy: -57.015 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.109 local terms energy: -82.303417 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.214 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -465.947193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.947193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.947193 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -137.744 Base-Backbone interact. energy: -2.541 local terms energy: -153.792292 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -447.961026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.961026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.961026 (E_RNA) where: Base-Base interactions energy: -303.506 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.413 local terms energy: -144.041774 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -444.600138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.600138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.600138 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.048 local terms energy: -145.591654 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -449.377617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.377617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.377617 (E_RNA) where: Base-Base interactions energy: -302.478 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.711 local terms energy: -146.189135 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.844 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -437.854777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.854777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854777 (E_RNA) where: Base-Base interactions energy: -294.877 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.585 local terms energy: -142.391835 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -381.419565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419565 (E_RNA) where: Base-Base interactions energy: -257.374 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.431 local terms energy: -123.614207 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.745 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -364.663549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.663549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663549 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -118.681 Base-Backbone interact. energy: -3.528 local terms energy: -124.465294 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -228.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.412440 (E_RNA) where: Base-Base interactions energy: -126.877 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.243 local terms energy: -101.293093 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -11.054 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: 259 Temperature: 1.300000 Total energy: -226.902612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.902612 (E_RNA) where: Base-Base interactions energy: -127.861 where: short stacking energy: -72.625 Base-Backbone interact. energy: -0.070 local terms energy: -98.971275 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -12.304 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -135.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.126897 (E_RNA) where: Base-Base interactions energy: -59.264 where: short stacking energy: -59.264 Base-Backbone interact. energy: 0.307 local terms energy: -76.170104 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -472.920092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.920092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.920092 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.894 local terms energy: -157.815728 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -453.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.157036 (E_RNA) where: Base-Base interactions energy: -307.721 where: short stacking energy: -142.657 Base-Backbone interact. energy: -2.646 local terms energy: -142.790261 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.495 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: 260 Temperature: 1.000000 Total energy: -451.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.355897 (E_RNA) where: Base-Base interactions energy: -307.458 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.352 local terms energy: -143.546267 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.807 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -438.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.724491 (E_RNA) where: Base-Base interactions energy: -296.775 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.763 local terms energy: -141.187054 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -43.028 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -430.859238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.859238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.859238 (E_RNA) where: Base-Base interactions energy: -295.594 where: short stacking energy: -130.345 Base-Backbone interact. energy: -0.335 local terms energy: -134.929804 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.908 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -393.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.700486 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.419 local terms energy: -134.338757 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -360.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.135016 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -114.262 Base-Backbone interact. energy: -1.283 local terms energy: -114.811953 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -32.912 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: 260 Temperature: 1.250000 Total energy: -220.808532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.808532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.808532 (E_RNA) where: Base-Base interactions energy: -111.397 where: short stacking energy: -60.654 Base-Backbone interact. energy: 2.603 local terms energy: -112.015134 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -211.703095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703095 (E_RNA) where: Base-Base interactions energy: -111.203 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.460 local terms energy: -100.039446 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -146.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.665571 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -57.719 Base-Backbone interact. energy: -1.008 local terms energy: -79.885703 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -467.792277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.792277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.792277 (E_RNA) where: Base-Base interactions energy: -318.880 where: short stacking energy: -143.748 Base-Backbone interact. energy: -1.272 local terms energy: -147.640291 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -450.092485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.092485 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -131.566 Base-Backbone interact. energy: -1.503 local terms energy: -146.490278 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.408 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -447.689771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.689771 (E_RNA) where: Base-Base interactions energy: -299.387 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.454 local terms energy: -147.849138 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -445.751943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.751943 (E_RNA) where: Base-Base interactions energy: -302.234 where: short stacking energy: -125.877 Base-Backbone interact. energy: -1.873 local terms energy: -141.644266 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -430.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.592870 (E_RNA) where: Base-Base interactions energy: -288.400 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.275 local terms energy: -141.917280 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -393.278369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.278369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.278369 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -135.746 Base-Backbone interact. energy: 0.709 local terms energy: -131.820209 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -39.659 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -366.642920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.642920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.642920 (E_RNA) where: Base-Base interactions energy: -242.417 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.016 local terms energy: -124.209099 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -39.108 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -240.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.275547 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.123 local terms energy: -103.249576 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -221.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.717997 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -66.670 Base-Backbone interact. energy: 3.015 local terms energy: -95.333329 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -11.869 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -133.915231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915231 (E_RNA) where: Base-Base interactions energy: -49.740 where: short stacking energy: -42.005 Base-Backbone interact. energy: -0.324 local terms energy: -83.851448 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -2.017 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: 262 Temperature: 0.900000 Total energy: -455.475362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475362 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -145.079 Base-Backbone interact. energy: -1.355 local terms energy: -145.340248 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.232 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -452.906193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.906193 (E_RNA) where: Base-Base interactions energy: -298.530 where: short stacking energy: -143.407 Base-Backbone interact. energy: -2.769 local terms energy: -151.606848 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -44.244 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -454.549662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.549662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549662 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -137.600 Base-Backbone interact. energy: -2.520 local terms energy: -148.100099 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -41.574 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -430.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.156533 (E_RNA) where: Base-Base interactions energy: -291.967 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.953 local terms energy: -137.236429 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -399.700535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.700535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700535 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.030 local terms energy: -136.530816 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -37.489 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -423.219735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.219735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.219735 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.142 local terms energy: -139.805442 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -374.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.567886 (E_RNA) where: Base-Base interactions energy: -255.229 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.822 local terms energy: -118.516921 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -240.757638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.757638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.757638 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -82.293 Base-Backbone interact. energy: 0.190 local terms energy: -105.406437 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -18.213 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -133.396801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.396801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.396801 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -51.434 Base-Backbone interact. energy: 0.030 local terms energy: -72.638738 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: 2.397 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -208.266942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.266942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.266942 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.383 local terms energy: -93.598974 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -2.937 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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -467.328408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.328408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328408 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -146.120 Base-Backbone interact. energy: -2.512 local terms energy: -144.536005 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -43.360 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -452.045466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045466 (E_RNA) where: Base-Base interactions energy: -303.033 where: short stacking energy: -138.806 Base-Backbone interact. energy: -2.084 local terms energy: -146.928704 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -442.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.635095 (E_RNA) where: Base-Base interactions energy: -295.420 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.775 local terms energy: -146.440285 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -438.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.277737 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.207 local terms energy: -142.675860 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -383.533193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533193 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.394 local terms energy: -135.012035 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -411.439333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.439333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.439333 (E_RNA) where: Base-Base interactions energy: -282.390 where: short stacking energy: -127.561 Base-Backbone interact. energy: -1.384 local terms energy: -127.666001 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -361.740419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740419 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.263 local terms energy: -118.217310 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -36.593 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: 263 Temperature: 1.250000 Total energy: -233.191156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.191156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.191156 (E_RNA) where: Base-Base interactions energy: -129.225 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.136 local terms energy: -103.830255 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -151.644252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.644252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.644252 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -48.820 Base-Backbone interact. energy: -1.113 local terms energy: -78.528865 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.838 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: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -193.183248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.183248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183248 (E_RNA) where: Base-Base interactions energy: -97.375 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.508 local terms energy: -95.301201 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.432 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -458.422234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.422234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.422234 (E_RNA) where: Base-Base interactions energy: -308.042 where: short stacking energy: -136.549 Base-Backbone interact. energy: -1.286 local terms energy: -149.094492 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -463.620493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.620493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.620493 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -140.915 Base-Backbone interact. energy: -1.610 local terms energy: -153.121642 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -45.624 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -446.687712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.687712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687712 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -125.427 Base-Backbone interact. energy: -0.561 local terms energy: -143.681622 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.841 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -435.931317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.931317 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -143.965 Base-Backbone interact. energy: -1.688 local terms energy: -136.161041 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.420 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -428.983587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.983587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.983587 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -131.770 Base-Backbone interact. energy: -2.667 local terms energy: -124.714913 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -40.961 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: 264 Temperature: 1.150000 Total energy: -353.611838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.611838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.611838 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.121 local terms energy: -124.370592 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.514 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -362.848805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.848805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.848805 (E_RNA) where: Base-Base interactions energy: -236.040 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.255 local terms energy: -126.554207 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -33.859 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -206.058936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.058936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.058936 (E_RNA) where: Base-Base interactions energy: -113.989 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.269 local terms energy: -91.800841 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -146.514778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.514778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.514778 (E_RNA) where: Base-Base interactions energy: -60.064 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.343 local terms energy: -86.107161 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -138.116473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.116473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.116473 (E_RNA) where: Base-Base interactions energy: -55.947 where: short stacking energy: -47.209 Base-Backbone interact. energy: -0.241 local terms energy: -81.929042 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: 1.304 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -461.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.367873 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -133.854 Base-Backbone interact. energy: -2.239 local terms energy: -152.749099 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.492 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -456.973268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973268 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.909 local terms energy: -144.840748 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -442.674148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.674148 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.561 local terms energy: -139.304417 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -433.230390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.230390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.230390 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -128.464 Base-Backbone interact. energy: -2.031 local terms energy: -141.147980 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -36.841 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -429.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.707837 (E_RNA) where: Base-Base interactions energy: -295.687 where: short stacking energy: -136.369 Base-Backbone interact. energy: -2.196 local terms energy: -131.825252 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -44.694 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -381.594655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.594655 (E_RNA) where: Base-Base interactions energy: -252.036 where: short stacking energy: -128.317 Base-Backbone interact. energy: 0.329 local terms energy: -129.887173 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -351.243628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.243628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.243628 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.106 local terms energy: -123.054479 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -211.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737878 (E_RNA) where: Base-Base interactions energy: -119.950 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.458 local terms energy: -91.330018 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -150.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.458276 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.109 local terms energy: -94.468369 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -127.521234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.521234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.521234 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.601 local terms energy: -77.875265 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -458.492030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.492030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.492030 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -145.120 Base-Backbone interact. energy: -1.408 local terms energy: -141.285373 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -44.272 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -459.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.453282 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -141.258 Base-Backbone interact. energy: -1.913 local terms energy: -143.172844 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -46.100 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -434.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506770 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.599 local terms energy: -133.897124 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -436.210641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.210641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.210641 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.628 local terms energy: -137.285877 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -426.223859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.223859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223859 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.700 local terms energy: -138.207985 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -381.620464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.620464 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -122.015 Base-Backbone interact. energy: 1.064 local terms energy: -132.413427 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -357.805209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.805209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.805209 (E_RNA) where: Base-Base interactions energy: -235.573 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.199 local terms energy: -122.033196 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -215.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.060586 (E_RNA) where: Base-Base interactions energy: -121.929 where: short stacking energy: -73.249 Base-Backbone interact. energy: -1.256 local terms energy: -91.875981 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.712 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -129.879686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.879686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.879686 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -42.908 Base-Backbone interact. energy: -0.247 local terms energy: -81.495202 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -1.141 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -145.524980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.524980 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -64.861 Base-Backbone interact. energy: -0.620 local terms energy: -78.486766 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.149 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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -466.814510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.814510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.814510 (E_RNA) where: Base-Base interactions energy: -312.621 where: short stacking energy: -145.208 Base-Backbone interact. energy: -1.251 local terms energy: -152.942518 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -462.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.537846 (E_RNA) where: Base-Base interactions energy: -307.150 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.661 local terms energy: -154.726984 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.483 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -439.396282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.396282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.396282 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.587 local terms energy: -134.113623 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -442.586556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.586556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.586556 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.517 local terms energy: -141.678062 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.073 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -428.433485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.433485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.433485 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.884 local terms energy: -141.009261 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -42.886 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -377.662570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.662570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662570 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.756 local terms energy: -132.894912 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -31.586 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -348.388512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388512 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.786 local terms energy: -122.568380 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -29.950 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: 267 Temperature: 1.250000 Total energy: -210.880754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.880754 (E_RNA) where: Base-Base interactions energy: -116.847 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.190 local terms energy: -93.843543 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -14.235 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -161.242225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.242225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.242225 (E_RNA) where: Base-Base interactions energy: -74.899 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.824 local terms energy: -85.519722 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -130.599147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.599147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.599147 (E_RNA) where: Base-Base interactions energy: -49.369 where: short stacking energy: -38.302 Base-Backbone interact. energy: 0.372 local terms energy: -81.602158 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -459.721204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.721204 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -146.605 Base-Backbone interact. energy: -1.168 local terms energy: -147.857673 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.007 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -455.955841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.955841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.955841 (E_RNA) where: Base-Base interactions energy: -300.386 where: short stacking energy: -137.907 Base-Backbone interact. energy: -1.342 local terms energy: -154.227673 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.494 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: 268 Temperature: 1.000000 Total energy: -443.044580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.044580 (E_RNA) where: Base-Base interactions energy: -298.337 where: short stacking energy: -135.682 Base-Backbone interact. energy: -2.251 local terms energy: -142.457287 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -44.100 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -447.124459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.124459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.124459 (E_RNA) where: Base-Base interactions energy: -301.969 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.182 local terms energy: -146.337026 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.482 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -381.343706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.343706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.343706 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.366 local terms energy: -138.713639 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -430.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.315768 (E_RNA) where: Base-Base interactions energy: -285.254 where: short stacking energy: -130.096 Base-Backbone interact. energy: -1.911 local terms energy: -143.151201 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -40.160 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -351.679887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679887 (E_RNA) where: Base-Base interactions energy: -231.367 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.198 local terms energy: -120.115026 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -211.443446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.443446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.443446 (E_RNA) where: Base-Base interactions energy: -118.358 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.351 local terms energy: -92.734712 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -131.029455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.029455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.029455 (E_RNA) where: Base-Base interactions energy: -52.339 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.793 local terms energy: -77.897573 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -153.683568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.683568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.683568 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -45.402 Base-Backbone interact. energy: -1.252 local terms energy: -83.499573 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.742 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: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -463.664104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.664104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.664104 (E_RNA) where: Base-Base interactions energy: -313.095 where: short stacking energy: -145.523 Base-Backbone interact. energy: -1.537 local terms energy: -149.031999 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -457.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.258937 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -142.092 Base-Backbone interact. energy: -2.815 local terms energy: -145.223116 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -41.355 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -445.478410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478410 (E_RNA) where: Base-Base interactions energy: -297.764 where: short stacking energy: -135.698 Base-Backbone interact. energy: -1.581 local terms energy: -146.132800 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.457 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: 269 Temperature: 1.050000 Total energy: -438.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737152 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.295 local terms energy: -143.983941 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -391.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714318 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -120.960 Base-Backbone interact. energy: 0.016 local terms energy: -133.890182 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -32.772 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -409.816259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.816259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.816259 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.466 local terms energy: -135.134827 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -340.848208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.848208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.848208 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -107.894 Base-Backbone interact. energy: -0.658 local terms energy: -122.324161 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -194.389004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.389004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.389004 (E_RNA) where: Base-Base interactions energy: -94.264 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.359 local terms energy: -99.766577 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -3.066 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -134.036704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.036704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.036704 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.864 local terms energy: -85.222447 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.581 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -123.436434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.436434 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -39.281 Base-Backbone interact. energy: -0.255 local terms energy: -77.789185 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 4.408 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -464.977642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977642 (E_RNA) where: Base-Base interactions energy: -313.869 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.336 local terms energy: -150.773105 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.091 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -460.131288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.131288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.131288 (E_RNA) where: Base-Base interactions energy: -313.639 where: short stacking energy: -146.111 Base-Backbone interact. energy: -2.118 local terms energy: -144.374314 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.984 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -436.816544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.816544 (E_RNA) where: Base-Base interactions energy: -299.788 where: short stacking energy: -143.383 Base-Backbone interact. energy: -1.538 local terms energy: -135.490878 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -440.347675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.347675 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -134.826 Base-Backbone interact. energy: -1.178 local terms energy: -137.021607 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -436.640777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.640777 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -139.597 Base-Backbone interact. energy: -1.184 local terms energy: -135.847500 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -389.687246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.687246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.687246 (E_RNA) where: Base-Base interactions energy: -252.248 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.311 local terms energy: -137.129087 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -336.395862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.395862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.395862 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.449 local terms energy: -119.040757 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -29.486 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -206.383555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383555 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -62.693 Base-Backbone interact. energy: -1.379 local terms energy: -106.810466 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -8.617 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: 270 Temperature: 1.300000 Total energy: -156.176684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.176684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.176684 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -50.323 Base-Backbone interact. energy: 0.012 local terms energy: -87.671512 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -1.684 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -129.946135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946135 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -33.843 Base-Backbone interact. energy: -0.062 local terms energy: -91.131898 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -3.067 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -468.460072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.460072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460072 (E_RNA) where: Base-Base interactions energy: -308.149 where: short stacking energy: -141.730 Base-Backbone interact. energy: -1.493 local terms energy: -158.817559 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -45.968 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -444.712244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.712244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712244 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.012 local terms energy: -144.668782 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -460.712344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.712344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712344 (E_RNA) where: Base-Base interactions energy: -308.950 where: short stacking energy: -143.302 Base-Backbone interact. energy: -1.490 local terms energy: -150.272424 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -43.697 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -441.848403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.848403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848403 (E_RNA) where: Base-Base interactions energy: -296.663 where: short stacking energy: -140.208 Base-Backbone interact. energy: -1.878 local terms energy: -143.307697 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -42.520 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: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -429.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.617052 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -129.306 Base-Backbone interact. energy: -1.466 local terms energy: -138.890078 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -42.764 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -386.193934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193934 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.303 local terms energy: -144.453368 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.139 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -345.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.944421 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -92.375 Base-Backbone interact. energy: -1.285 local terms energy: -126.320526 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.654 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -198.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.195138 (E_RNA) where: Base-Base interactions energy: -100.026 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.790 local terms energy: -98.959679 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -11.317 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: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -152.022919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.022919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.022919 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.756 local terms energy: -85.438046 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -3.350 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: 271 Temperature: 1.350000 Total energy: -139.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.524786 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.784 local terms energy: -83.725590 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -8.359 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -459.467993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467993 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -137.554 Base-Backbone interact. energy: -1.235 local terms energy: -147.543176 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -466.330755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.330755 (E_RNA) where: Base-Base interactions energy: -317.483 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.973 local terms energy: -147.874921 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -43.402 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -443.444751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.444751 (E_RNA) where: Base-Base interactions energy: -297.353 where: short stacking energy: -145.815 Base-Backbone interact. energy: -1.087 local terms energy: -145.004178 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -433.338801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.338801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.338801 (E_RNA) where: Base-Base interactions energy: -295.654 where: short stacking energy: -140.716 Base-Backbone interact. energy: -1.520 local terms energy: -136.164895 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -422.036895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.036895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036895 (E_RNA) where: Base-Base interactions energy: -287.919 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.647 local terms energy: -133.471231 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -42.047 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -389.375164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375164 (E_RNA) where: Base-Base interactions energy: -273.385 where: short stacking energy: -119.891 Base-Backbone interact. energy: 0.030 local terms energy: -116.019501 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.757 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -349.377813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.377813 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.150 local terms energy: -120.933418 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -30.986 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -167.638826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.638826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.638826 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -62.136 Base-Backbone interact. energy: -0.254 local terms energy: -97.113171 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -13.454 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -161.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.165340 (E_RNA) where: Base-Base interactions energy: -72.851 where: short stacking energy: -66.613 Base-Backbone interact. energy: 3.284 local terms energy: -91.597577 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -130.792310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.792310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.792310 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -39.781 Base-Backbone interact. energy: -1.095 local terms energy: -73.297284 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 0.316 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -453.355427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.355427 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -136.192 Base-Backbone interact. energy: -1.246 local terms energy: -150.883585 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -40.596 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -461.092980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.092980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092980 (E_RNA) where: Base-Base interactions energy: -312.179 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.292 local terms energy: -148.621682 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -438.169673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.169673 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.642 local terms energy: -134.231735 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.385 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -438.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617739 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.889 local terms energy: -138.353573 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -42.485 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -435.043328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.043328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.043328 (E_RNA) where: Base-Base interactions energy: -301.655 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.219 local terms energy: -133.168929 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -44.966 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -433.622356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.622356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622356 (E_RNA) where: Base-Base interactions energy: -294.118 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.937 local terms energy: -138.567757 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -39.904 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -345.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618642 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -106.276 Base-Backbone interact. energy: -1.310 local terms energy: -121.379160 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -14.357 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -170.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.130979 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.235 local terms energy: -86.575271 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -151.692456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.692456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.692456 (E_RNA) where: Base-Base interactions energy: -75.125 where: short stacking energy: -45.878 Base-Backbone interact. energy: 1.623 local terms energy: -78.190886 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -143.191275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.191275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.191275 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.215 local terms energy: -78.149941 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: 5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -467.348834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.348834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.348834 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.681 local terms energy: -153.973304 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.930 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -448.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539780 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -135.223 Base-Backbone interact. energy: 0.058 local terms energy: -146.989135 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.728 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -451.418181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.418181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.418181 (E_RNA) where: Base-Base interactions energy: -306.389 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.567 local terms energy: -144.462216 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -42.772 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -436.724984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.724984 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -131.507 Base-Backbone interact. energy: -1.712 local terms energy: -141.389191 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.690 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -418.194793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.194793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.194793 (E_RNA) where: Base-Base interactions energy: -278.549 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.849 local terms energy: -138.796191 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -398.867629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.867629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.867629 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.927 local terms energy: -125.167555 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -39.079 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -332.688248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.688248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.688248 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.349 local terms energy: -111.223488 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -155.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.743628 (E_RNA) where: Base-Base interactions energy: -66.723 where: short stacking energy: -53.463 Base-Backbone interact. energy: 0.773 local terms energy: -89.793424 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -11.911 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -139.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757422 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -37.226 Base-Backbone interact. energy: 1.910 local terms energy: -84.902982 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: 2.404 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: 274 Temperature: 1.350000 Total energy: -127.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.044768 (E_RNA) where: Base-Base interactions energy: -32.099 where: short stacking energy: -26.682 Base-Backbone interact. energy: 1.605 local terms energy: -96.550724 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: 0.889 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -459.818401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818401 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -139.545 Base-Backbone interact. energy: -2.388 local terms energy: -148.369530 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -442.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.937827 (E_RNA) where: Base-Base interactions energy: -305.051 where: short stacking energy: -130.509 Base-Backbone interact. energy: -1.036 local terms energy: -136.850640 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -449.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.332289 (E_RNA) where: Base-Base interactions energy: -308.772 where: short stacking energy: -142.854 Base-Backbone interact. energy: -1.357 local terms energy: -139.203325 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.034 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -445.103806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.103806 (E_RNA) where: Base-Base interactions energy: -297.635 where: short stacking energy: -146.287 Base-Backbone interact. energy: -2.578 local terms energy: -144.890466 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.396 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: 275 Temperature: 1.100000 Total energy: -422.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.839828 (E_RNA) where: Base-Base interactions energy: -286.685 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.182 local terms energy: -135.971986 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -386.377565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.377565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377565 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.817 local terms energy: -123.255076 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -36.475 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -341.846363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.846363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.846363 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -110.351 Base-Backbone interact. energy: 0.197 local terms energy: -115.428406 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -212.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491615 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.776 local terms energy: -97.680222 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -129.141225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.141225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.141225 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -29.460 Base-Backbone interact. energy: 0.992 local terms energy: -87.645700 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: 2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -120.551790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551790 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -30.462 Base-Backbone interact. energy: 1.277 local terms energy: -75.990163 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -1.205 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -463.123216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123216 (E_RNA) where: Base-Base interactions energy: -318.335 where: short stacking energy: -138.020 Base-Backbone interact. energy: 0.000 local terms energy: -144.788581 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -452.293489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293489 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.876 local terms energy: -143.233382 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -45.458 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -430.360404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360404 (E_RNA) where: Base-Base interactions energy: -293.936 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.019 local terms energy: -136.405400 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -16.617 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -431.000841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000841 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.188 local terms energy: -129.052859 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -388.452553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.452553 (E_RNA) where: Base-Base interactions energy: -242.085 where: short stacking energy: -106.601 Base-Backbone interact. energy: -2.138 local terms energy: -144.228730 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -417.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960955 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.141 local terms energy: -135.970130 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -39.094 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -342.159800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.159800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.159800 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.057 local terms energy: -126.551050 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -29.354 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: 276 Temperature: 1.250000 Total energy: -235.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142588 (E_RNA) where: Base-Base interactions energy: -141.200 where: short stacking energy: -82.475 Base-Backbone interact. energy: -1.579 local terms energy: -92.364241 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -8.505 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: 276 Temperature: 1.300000 Total energy: -148.926180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.926180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.926180 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.302 local terms energy: -82.712673 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -176.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.907426 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -50.637 Base-Backbone interact. energy: 5.801 local terms energy: -76.708192 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -10.413 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -461.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.147953 (E_RNA) where: Base-Base interactions energy: -321.513 where: short stacking energy: -145.699 Base-Backbone interact. energy: -3.432 local terms energy: -136.202461 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -450.575716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.575716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.575716 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.435 local terms energy: -145.060737 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -45.515 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: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -452.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.056633 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.003 local terms energy: -150.353298 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.691 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: 277 Temperature: 1.050000 Total energy: -427.094809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.094809 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.471 local terms energy: -133.387285 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -404.442667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.442667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.442667 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.287 local terms energy: -129.958795 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.831 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -407.318348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.318348 (E_RNA) where: Base-Base interactions energy: -278.354 where: short stacking energy: -130.748 Base-Backbone interact. energy: -1.798 local terms energy: -127.165959 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.320 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -340.487856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.487856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.487856 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.341 local terms energy: -119.582288 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -221.285375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.285375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.285375 (E_RNA) where: Base-Base interactions energy: -137.763 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.213 local terms energy: -83.309682 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -6.146 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -209.163720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.163720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.163720 (E_RNA) where: Base-Base interactions energy: -125.480 where: short stacking energy: -59.256 Base-Backbone interact. energy: 1.752 local terms energy: -85.435787 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -168.185287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.185287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.185287 (E_RNA) where: Base-Base interactions energy: -95.321 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.706 local terms energy: -72.158447 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 2.169 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -468.602473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.602473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.602473 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.691 local terms energy: -155.959607 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -42.272 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -454.408697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408697 (E_RNA) where: Base-Base interactions energy: -307.112 where: short stacking energy: -145.874 Base-Backbone interact. energy: -2.174 local terms energy: -145.122188 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -452.528603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528603 (E_RNA) where: Base-Base interactions energy: -302.387 where: short stacking energy: -137.757 Base-Backbone interact. energy: -1.418 local terms energy: -148.724218 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -425.346762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.346762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.346762 (E_RNA) where: Base-Base interactions energy: -288.348 where: short stacking energy: -124.904 Base-Backbone interact. energy: -1.074 local terms energy: -135.924936 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -419.522457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.522457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.522457 (E_RNA) where: Base-Base interactions energy: -284.656 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.462 local terms energy: -134.405074 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -404.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.115493 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -117.112 Base-Backbone interact. energy: -1.409 local terms energy: -135.803211 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.455 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -346.467245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.467245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.467245 (E_RNA) where: Base-Base interactions energy: -231.222 where: short stacking energy: -112.143 Base-Backbone interact. energy: 0.536 local terms energy: -115.781490 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -190.921421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.921421 (E_RNA) where: Base-Base interactions energy: -95.631 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.885 local terms energy: -94.404777 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -190.625885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.625885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.625885 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -49.061 Base-Backbone interact. energy: 2.549 local terms energy: -88.224772 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -198.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.132910 (E_RNA) where: Base-Base interactions energy: -111.326 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.613 local terms energy: -86.193901 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -464.709100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.709100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.709100 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.479 local terms energy: -156.402036 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.783 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -448.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.419192 (E_RNA) where: Base-Base interactions energy: -311.548 where: short stacking energy: -141.144 Base-Backbone interact. energy: -2.478 local terms energy: -134.393502 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -43.500 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -449.981230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981230 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -138.323 Base-Backbone interact. energy: -1.893 local terms energy: -134.127831 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -445.318118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.318118 (E_RNA) where: Base-Base interactions energy: -294.624 where: short stacking energy: -143.950 Base-Backbone interact. energy: -1.260 local terms energy: -149.434776 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.746 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -416.052962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.052962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.052962 (E_RNA) where: Base-Base interactions energy: -285.576 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.004 local terms energy: -130.473333 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -41.593 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -412.804209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.804209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.804209 (E_RNA) where: Base-Base interactions energy: -290.129 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.523 local terms energy: -122.151706 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -347.505140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505140 (E_RNA) where: Base-Base interactions energy: -229.867 where: short stacking energy: -116.274 Base-Backbone interact. energy: 1.656 local terms energy: -119.293736 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -28.374 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -214.622498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.622498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.622498 (E_RNA) where: Base-Base interactions energy: -111.282 where: short stacking energy: -63.923 Base-Backbone interact. energy: 0.828 local terms energy: -104.168445 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -149.827992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.827992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.827992 (E_RNA) where: Base-Base interactions energy: -44.726 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.162 local terms energy: -104.940436 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -6.443 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -144.251750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.251750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.251750 (E_RNA) where: Base-Base interactions energy: -58.627 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.391 local terms energy: -85.233517 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -9.067 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -460.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.779877 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.910 local terms energy: -144.024817 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -45.816 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -452.097537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.097537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097537 (E_RNA) where: Base-Base interactions energy: -309.331 where: short stacking energy: -142.513 Base-Backbone interact. energy: -1.772 local terms energy: -140.994273 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -444.061567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.061567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.061567 (E_RNA) where: Base-Base interactions energy: -308.387 where: short stacking energy: -134.542 Base-Backbone interact. energy: 1.410 local terms energy: -137.084819 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.527 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -446.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726889 (E_RNA) where: Base-Base interactions energy: -304.596 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.828 local terms energy: -141.303146 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.807 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -436.383531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.383531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.383531 (E_RNA) where: Base-Base interactions energy: -290.776 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.375 local terms energy: -145.232358 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -379.459772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459772 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -121.495 Base-Backbone interact. energy: -0.536 local terms energy: -135.376292 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -36.307 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -346.732016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.732016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.732016 (E_RNA) where: Base-Base interactions energy: -225.779 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.830 local terms energy: -120.122069 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -216.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346813 (E_RNA) where: Base-Base interactions energy: -107.348 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.373 local terms energy: -108.626020 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -14.154 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -131.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.148513 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.696 local terms energy: -84.171399 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: 1.091 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -131.570607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.570607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.570607 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.253 local terms energy: -79.522353 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -460.764161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.764161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.764161 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.464 local terms energy: -144.756320 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -44.492 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -449.410409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410409 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.852 local terms energy: -148.162247 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -447.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.810222 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.246 local terms energy: -139.071522 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -423.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118772 (E_RNA) where: Base-Base interactions energy: -288.126 where: short stacking energy: -131.818 Base-Backbone interact. energy: -1.091 local terms energy: -133.901890 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -40.024 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -430.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818438 (E_RNA) where: Base-Base interactions energy: -289.285 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.487 local terms energy: -141.046142 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -368.083061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.083061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.083061 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -117.210 Base-Backbone interact. energy: -1.936 local terms energy: -127.969110 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -382.691319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.691319 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.802 local terms energy: -129.994869 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -35.683 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -224.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256427 (E_RNA) where: Base-Base interactions energy: -123.634 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.636 local terms energy: -99.986043 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -140.410008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.410008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410008 (E_RNA) where: Base-Base interactions energy: -52.325 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.427 local terms energy: -87.657345 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -2.728 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -129.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.464761 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.228 local terms energy: -87.549694 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -461.603081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603081 (E_RNA) where: Base-Base interactions energy: -311.188 where: short stacking energy: -140.513 Base-Backbone interact. energy: -2.480 local terms energy: -147.935425 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -448.696042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.696042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.696042 (E_RNA) where: Base-Base interactions energy: -298.661 where: short stacking energy: -143.453 Base-Backbone interact. energy: -1.085 local terms energy: -148.949890 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -45.782 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -448.068481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.068481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.068481 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.382 local terms energy: -144.349697 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -422.657537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.657537 (E_RNA) where: Base-Base interactions energy: -288.350 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.791 local terms energy: -133.516062 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -432.769060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.769060 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -139.467 Base-Backbone interact. energy: -1.620 local terms energy: -137.553896 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -43.687 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -352.913787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.913787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.913787 (E_RNA) where: Base-Base interactions energy: -225.921 where: short stacking energy: -108.407 Base-Backbone interact. energy: 0.799 local terms energy: -127.792321 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -358.644429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.644429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.644429 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.735 local terms energy: -123.387860 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -34.696 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -220.839667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.839667 (E_RNA) where: Base-Base interactions energy: -131.662 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.024 local terms energy: -89.153749 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -10.939 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -147.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.723418 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.282 local terms energy: -84.456371 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -130.339602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.339602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.339602 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.048 local terms energy: -87.369494 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -459.646536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.646536 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -145.734 Base-Backbone interact. energy: -1.480 local terms energy: -143.576345 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -471.987120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.987120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.987120 (E_RNA) where: Base-Base interactions energy: -313.642 where: short stacking energy: -145.275 Base-Backbone interact. energy: -1.764 local terms energy: -156.581422 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -45.192 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -426.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.364939 (E_RNA) where: Base-Base interactions energy: -287.144 where: short stacking energy: -128.748 Base-Backbone interact. energy: -2.222 local terms energy: -136.999586 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -427.993285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.993285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.993285 (E_RNA) where: Base-Base interactions energy: -285.671 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.688 local terms energy: -141.634922 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -43.764 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -415.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.730775 (E_RNA) where: Base-Base interactions energy: -283.383 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.185 local terms energy: -132.163183 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -392.263228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.263228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.263228 (E_RNA) where: Base-Base interactions energy: -257.484 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.671 local terms energy: -134.108027 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -347.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.204371 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.472 local terms energy: -120.011962 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -28.750 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: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -214.055330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.055330 (E_RNA) where: Base-Base interactions energy: -118.081 where: short stacking energy: -70.908 Base-Backbone interact. energy: 0.021 local terms energy: -95.995754 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -137.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.114318 (E_RNA) where: Base-Base interactions energy: -64.166 where: short stacking energy: -35.439 Base-Backbone interact. energy: -1.139 local terms energy: -71.808962 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: 3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -121.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.660361 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.343 local terms energy: -76.663135 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 5.011 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -464.186730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.186730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186730 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -143.225 Base-Backbone interact. energy: -1.067 local terms energy: -153.909684 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -43.760 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -453.583636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.583636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583636 (E_RNA) where: Base-Base interactions energy: -306.274 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.967 local terms energy: -146.342305 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -41.741 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -428.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.616039 (E_RNA) where: Base-Base interactions energy: -286.226 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.636 local terms energy: -141.754087 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -434.627477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.627477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.627477 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.228 local terms energy: -144.613353 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -426.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.179276 (E_RNA) where: Base-Base interactions energy: -287.852 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.748 local terms energy: -137.578753 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -43.517 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -383.806688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.806688 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -119.255 Base-Backbone interact. energy: -1.051 local terms energy: -124.410948 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.470 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -369.406768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.406768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.406768 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.751 local terms energy: -132.264050 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -35.050 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -220.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738582 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.935 local terms energy: -75.203364 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -9.360 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -145.066005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.066005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.066005 (E_RNA) where: Base-Base interactions energy: -56.462 where: short stacking energy: -53.634 Base-Backbone interact. energy: 0.973 local terms energy: -89.577009 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.016 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.947388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947388 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.747 local terms energy: -61.106668 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: 0.758 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -452.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.486003 (E_RNA) where: Base-Base interactions energy: -307.119 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.674 local terms energy: -144.692810 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -438.298116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.298116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.298116 (E_RNA) where: Base-Base interactions energy: -292.060 where: short stacking energy: -133.798 Base-Backbone interact. energy: -1.497 local terms energy: -144.740945 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.460 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -442.152492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.152492 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.002 local terms energy: -145.283786 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.362 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -443.510900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.510900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.510900 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -128.671 Base-Backbone interact. energy: -1.971 local terms energy: -146.030283 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -41.539 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -426.648417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.648417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.648417 (E_RNA) where: Base-Base interactions energy: -292.255 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.479 local terms energy: -133.914617 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -42.671 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -377.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616851 (E_RNA) where: Base-Base interactions energy: -258.292 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.382 local terms energy: -118.943197 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -346.810296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.810296 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.473 local terms energy: -116.441228 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -155.082913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.082913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.082913 (E_RNA) where: Base-Base interactions energy: -57.518 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.372 local terms energy: -97.193057 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -10.381 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -206.688845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.688845 (E_RNA) where: Base-Base interactions energy: -110.187 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.790 local terms energy: -95.712122 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -2.109 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -135.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995849 (E_RNA) where: Base-Base interactions energy: -44.646 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.005 local terms energy: -91.344547 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -11.462 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -456.475635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.475635 (E_RNA) where: Base-Base interactions energy: -310.273 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.858 local terms energy: -145.344941 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -440.616939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.616939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.616939 (E_RNA) where: Base-Base interactions energy: -303.518 where: short stacking energy: -139.181 Base-Backbone interact. energy: -1.350 local terms energy: -135.748443 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.295 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -448.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.475349 (E_RNA) where: Base-Base interactions energy: -308.558 where: short stacking energy: -139.968 Base-Backbone interact. energy: -1.073 local terms energy: -138.844470 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -41.787 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -450.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.730840 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -151.734 Base-Backbone interact. energy: -1.275 local terms energy: -139.721523 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -44.492 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -438.614078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.614078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.614078 (E_RNA) where: Base-Base interactions energy: -292.634 where: short stacking energy: -127.048 Base-Backbone interact. energy: -1.874 local terms energy: -144.105802 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -377.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.520661 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.302 local terms energy: -132.131908 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.081 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -351.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.031920 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.634 local terms energy: -125.035060 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -32.532 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -141.154963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.154963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.154963 (E_RNA) where: Base-Base interactions energy: -48.521 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.103 local terms energy: -92.531248 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -0.970 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -200.888622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.888622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.888622 (E_RNA) where: Base-Base interactions energy: -115.700 where: short stacking energy: -64.971 Base-Backbone interact. energy: 0.560 local terms energy: -85.748021 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -126.465869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.465869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.465869 (E_RNA) where: Base-Base interactions energy: -53.547 where: short stacking energy: -45.337 Base-Backbone interact. energy: -1.108 local terms energy: -71.810650 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -2.863 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -457.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543240 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.582 local terms energy: -135.426742 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -450.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.313688 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -135.400 Base-Backbone interact. energy: -2.198 local terms energy: -142.874306 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -40.123 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -443.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.963509 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.728 local terms energy: -142.386287 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -444.107306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107306 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.019 local terms energy: -138.043205 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -41.326 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -426.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.012919 (E_RNA) where: Base-Base interactions energy: -284.955 where: short stacking energy: -127.247 Base-Backbone interact. energy: -3.179 local terms energy: -137.879155 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -42.424 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: 287 Temperature: 1.150000 Total energy: -350.552367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.552367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552367 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -114.735 Base-Backbone interact. energy: -1.765 local terms energy: -118.976253 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -30.931 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -359.968290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.968290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968290 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -110.676 Base-Backbone interact. energy: -1.017 local terms energy: -123.315895 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -35.088 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -158.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.358291 (E_RNA) where: Base-Base interactions energy: -64.745 where: short stacking energy: -39.840 Base-Backbone interact. energy: 0.340 local terms energy: -93.952849 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -3.069 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -156.814398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814398 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.418 local terms energy: -86.863494 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -154.627213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.627213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.627213 (E_RNA) where: Base-Base interactions energy: -77.355 where: short stacking energy: -54.044 Base-Backbone interact. energy: -0.391 local terms energy: -76.881047 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -449.203094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.203094 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.551 local terms energy: -145.300229 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.872 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -448.731282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.731282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.731282 (E_RNA) where: Base-Base interactions energy: -302.504 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.919 local terms energy: -145.308470 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -452.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488445 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.297 local terms energy: -145.234673 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -424.201834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.201834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201834 (E_RNA) where: Base-Base interactions energy: -284.942 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.338 local terms energy: -138.921473 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -42.935 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -425.956475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.956475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956475 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.542 local terms energy: -135.009541 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -349.644123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.644123 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.844 local terms energy: -127.579143 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -362.021434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.021434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021434 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -105.237 Base-Backbone interact. energy: 0.829 local terms energy: -117.615921 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -152.036757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.036757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.036757 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -51.679 Base-Backbone interact. energy: -0.183 local terms energy: -99.212047 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -11.639 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -147.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.131790 (E_RNA) where: Base-Base interactions energy: -64.297 where: short stacking energy: -49.678 Base-Backbone interact. energy: -1.012 local terms energy: -81.822599 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -119.425554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.425554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.425554 (E_RNA) where: Base-Base interactions energy: -45.349 where: short stacking energy: -27.742 Base-Backbone interact. energy: 0.477 local terms energy: -74.553562 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -453.287448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.287448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287448 (E_RNA) where: Base-Base interactions energy: -310.748 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.873 local terms energy: -141.666800 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.648 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -462.036611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.036611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.036611 (E_RNA) where: Base-Base interactions energy: -309.014 where: short stacking energy: -141.303 Base-Backbone interact. energy: -2.450 local terms energy: -150.572637 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -456.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.716641 (E_RNA) where: Base-Base interactions energy: -310.456 where: short stacking energy: -140.312 Base-Backbone interact. energy: -1.815 local terms energy: -144.444928 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.928 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -438.149540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.149540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.149540 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.838 local terms energy: -141.611961 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -432.953848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.953848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.953848 (E_RNA) where: Base-Base interactions energy: -290.520 where: short stacking energy: -122.184 Base-Backbone interact. energy: -1.965 local terms energy: -140.469298 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -371.745694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745694 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -123.082 Base-Backbone interact. energy: -2.397 local terms energy: -130.358210 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -34.042 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -336.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.621090 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.375 local terms energy: -115.920382 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -27.165 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -157.067193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.067193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.067193 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.442 local terms energy: -89.993530 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -8.833 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -139.296296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296296 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -42.276 Base-Backbone interact. energy: 0.392 local terms energy: -93.144350 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 0.913 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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -142.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.787411 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.329 local terms energy: -84.487592 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.526 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -465.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.739274 (E_RNA) where: Base-Base interactions energy: -315.409 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.792 local terms energy: -148.538688 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.651 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: 290 Temperature: 0.950000 Total energy: -459.775522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775522 (E_RNA) where: Base-Base interactions energy: -301.814 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.394 local terms energy: -156.567421 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.303 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -448.523607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.523607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.523607 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.277 local terms energy: -139.356459 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -442.017259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.017259 (E_RNA) where: Base-Base interactions energy: -296.014 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.732 local terms energy: -145.270833 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -41.626 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -424.375611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.375611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.375611 (E_RNA) where: Base-Base interactions energy: -281.161 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.953 local terms energy: -142.261881 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -43.112 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -366.011124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.011124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.011124 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -109.056 Base-Backbone interact. energy: -0.151 local terms energy: -133.783270 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -32.913 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -344.442606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.442606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.442606 (E_RNA) where: Base-Base interactions energy: -223.650 where: short stacking energy: -114.970 Base-Backbone interact. energy: 0.054 local terms energy: -120.846982 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -202.304157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.304157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.304157 (E_RNA) where: Base-Base interactions energy: -114.386 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.456 local terms energy: -87.462326 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -140.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.923438 (E_RNA) where: Base-Base interactions energy: -56.596 where: short stacking energy: -41.461 Base-Backbone interact. energy: 0.706 local terms energy: -85.033424 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -3.567 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -133.925295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.925295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.925295 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -48.777 Base-Backbone interact. energy: -0.127 local terms energy: -82.756021 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -468.167275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.167275 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -148.239 Base-Backbone interact. energy: -3.402 local terms energy: -153.412689 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -458.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029063 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.102 local terms energy: -148.226961 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.048 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -440.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.024844 (E_RNA) where: Base-Base interactions energy: -292.300 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.579 local terms energy: -147.145736 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -424.146702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.146702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.146702 (E_RNA) where: Base-Base interactions energy: -290.213 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.818 local terms energy: -133.115574 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -38.176 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -401.645920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.645920 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -133.837 Base-Backbone interact. energy: 0.294 local terms energy: -127.053992 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -35.347 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -359.453272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453272 (E_RNA) where: Base-Base interactions energy: -229.188 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.018 local terms energy: -130.247865 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -336.993623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993623 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -109.477 Base-Backbone interact. energy: 0.717 local terms energy: -117.347661 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -183.888515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.888515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.888515 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.699 local terms energy: -95.333498 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -12.509 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -130.968293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968293 (E_RNA) where: Base-Base interactions energy: -43.061 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.039 local terms energy: -87.868849 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -138.090145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.090145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.090145 (E_RNA) where: Base-Base interactions energy: -59.224 where: short stacking energy: -52.752 Base-Backbone interact. energy: -0.101 local terms energy: -78.764945 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -5.137 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -469.773932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773932 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.823 local terms energy: -148.197950 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -455.783340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783340 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.022 local terms energy: -150.401199 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -435.455383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455383 (E_RNA) where: Base-Base interactions energy: -300.731 where: short stacking energy: -137.167 Base-Backbone interact. energy: -1.183 local terms energy: -133.540733 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.123 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -437.291396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.291396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.291396 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.185 local terms energy: -136.569864 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -41.145 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -412.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.851197 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.291 local terms energy: -126.436146 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -35.238 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -370.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457254 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.871 local terms energy: -116.082940 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -327.420491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.420491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.420491 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.554 local terms energy: -117.916114 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.973 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -191.633173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.633173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.633173 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -53.314 Base-Backbone interact. energy: 0.537 local terms energy: -94.274167 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -5.733 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -131.412401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.412401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.412401 (E_RNA) where: Base-Base interactions energy: -49.034 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.265 local terms energy: -82.113476 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: 5.036 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: 292 Temperature: 1.350000 Total energy: -125.811632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.811632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.811632 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -46.600 Base-Backbone interact. energy: 4.241 local terms energy: -77.392578 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -3.853 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -457.223252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.223252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.223252 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -138.645 Base-Backbone interact. energy: 0.305 local terms energy: -145.278093 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -447.948785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.948785 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -135.413 Base-Backbone interact. energy: -1.708 local terms energy: -142.028913 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -448.525993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.525993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525993 (E_RNA) where: Base-Base interactions energy: -306.963 where: short stacking energy: -145.949 Base-Backbone interact. energy: -2.031 local terms energy: -139.532631 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -418.538646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.538646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.538646 (E_RNA) where: Base-Base interactions energy: -284.875 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.398 local terms energy: -133.265612 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.707 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -435.376575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.376575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376575 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.897 local terms energy: -139.960653 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.225 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -375.773521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.773521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.773521 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.891 local terms energy: -120.653201 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -348.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787899 (E_RNA) where: Base-Base interactions energy: -229.754 where: short stacking energy: -114.882 Base-Backbone interact. energy: -1.042 local terms energy: -117.991946 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.858 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -201.190345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.190345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.190345 (E_RNA) where: Base-Base interactions energy: -111.762 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.607 local terms energy: -88.821439 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -7.971 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -143.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.352536 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.280 local terms energy: -80.855669 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: 0.862 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -140.727832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.727832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.727832 (E_RNA) where: Base-Base interactions energy: -49.906 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.562 local terms energy: -90.259595 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -7.411 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -456.937667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937667 (E_RNA) where: Base-Base interactions energy: -311.321 where: short stacking energy: -145.981 Base-Backbone interact. energy: -1.245 local terms energy: -144.371516 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -444.684121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.684121 (E_RNA) where: Base-Base interactions energy: -317.285 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.348 local terms energy: -127.050792 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.572 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -453.738496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.738496 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.704 local terms energy: -141.423049 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -414.885346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.885346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.885346 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.235 local terms energy: -143.128160 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.298 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -420.051640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051640 (E_RNA) where: Base-Base interactions energy: -278.421 where: short stacking energy: -120.286 Base-Backbone interact. energy: -1.268 local terms energy: -140.363351 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -40.017 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -366.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.402033 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.409 local terms energy: -127.572577 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -24.977 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -334.422143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.422143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.422143 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.677 local terms energy: -118.504943 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -208.385933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.385933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.385933 (E_RNA) where: Base-Base interactions energy: -109.378 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.998 local terms energy: -98.009952 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -14.863 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -142.712050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.712050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.712050 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.910 local terms energy: -81.017738 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -9.604 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -123.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.423991 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.243 local terms energy: -70.539209 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -464.761155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761155 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.967 local terms energy: -147.103164 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -45.493 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -442.810172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.810172 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -129.224 Base-Backbone interact. energy: -1.743 local terms energy: -131.640168 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -453.451427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451427 (E_RNA) where: Base-Base interactions energy: -314.027 where: short stacking energy: -142.124 Base-Backbone interact. energy: -1.857 local terms energy: -137.568058 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -43.988 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -431.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.414527 (E_RNA) where: Base-Base interactions energy: -293.525 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.392 local terms energy: -137.497605 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -41.868 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -393.824477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824477 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.660 local terms energy: -121.445362 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -359.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364262 (E_RNA) where: Base-Base interactions energy: -236.428 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.694 local terms energy: -122.242119 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -353.501552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.501552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.501552 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.666 local terms energy: -115.691737 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -27.692 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -218.183169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.183169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.183169 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -51.327 Base-Backbone interact. energy: 1.677 local terms energy: -92.225319 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -148.400279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.400279 (E_RNA) where: Base-Base interactions energy: -53.071 where: short stacking energy: -51.813 Base-Backbone interact. energy: -0.137 local terms energy: -95.192817 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -8.109 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -143.880824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.880824 (E_RNA) where: Base-Base interactions energy: -57.512 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.019 local terms energy: -86.349259 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -459.204019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.204019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.204019 (E_RNA) where: Base-Base interactions energy: -310.755 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.884 local terms energy: -147.564388 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.318 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -449.898329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.898329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.898329 (E_RNA) where: Base-Base interactions energy: -303.201 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.007 local terms energy: -146.689904 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -40.581 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -452.500001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.500001 (E_RNA) where: Base-Base interactions energy: -302.054 where: short stacking energy: -139.880 Base-Backbone interact. energy: -2.293 local terms energy: -148.152785 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -45.735 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: 296 Temperature: 1.050000 Total energy: -446.105438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105438 (E_RNA) where: Base-Base interactions energy: -296.258 where: short stacking energy: -139.735 Base-Backbone interact. energy: -1.173 local terms energy: -148.673526 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -43.281 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -415.585607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.585607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.585607 (E_RNA) where: Base-Base interactions energy: -287.780 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.619 local terms energy: -127.187453 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.008 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -352.559789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.559789 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.604 local terms energy: -120.152998 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -28.466 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -373.910173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.910173 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.301 local terms energy: -117.892585 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.843 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -205.650482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.650482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.650482 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -67.625 Base-Backbone interact. energy: -1.060 local terms energy: -93.500041 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -140.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.835694 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.315 local terms energy: -79.054442 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -0.821 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -137.475053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.475053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.475053 (E_RNA) where: Base-Base interactions energy: -45.436 where: short stacking energy: -43.366 Base-Backbone interact. energy: -1.174 local terms energy: -90.864898 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -460.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421312 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -134.509 Base-Backbone interact. energy: -2.150 local terms energy: -148.799527 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -454.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059790 (E_RNA) where: Base-Base interactions energy: -320.107 where: short stacking energy: -153.366 Base-Backbone interact. energy: -1.150 local terms energy: -132.802518 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -443.442788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.442788 (E_RNA) where: Base-Base interactions energy: -305.540 where: short stacking energy: -132.588 Base-Backbone interact. energy: -1.736 local terms energy: -136.166647 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.577 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -434.654349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.654349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.654349 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.071 local terms energy: -142.538004 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -424.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.165703 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.955 local terms energy: -134.360198 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -39.743 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -371.309262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.309262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.309262 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.628 local terms energy: -110.169724 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -18.973 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -355.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.002536 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.353 local terms energy: -132.370984 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -199.220471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.220471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.220471 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -51.445 Base-Backbone interact. energy: -0.888 local terms energy: -108.945451 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -158.236154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236154 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.264 local terms energy: -92.828909 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -6.904 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -121.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.627292 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -35.889 Base-Backbone interact. energy: 0.166 local terms energy: -83.275541 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -467.254408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.254408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254408 (E_RNA) where: Base-Base interactions energy: -315.226 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.067 local terms energy: -151.960554 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -449.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.706110 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -139.880 Base-Backbone interact. energy: -1.033 local terms energy: -150.310209 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -442.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233793 (E_RNA) where: Base-Base interactions energy: -305.189 where: short stacking energy: -130.702 Base-Backbone interact. energy: -1.964 local terms energy: -135.080442 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -41.778 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -422.145107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.145107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.145107 (E_RNA) where: Base-Base interactions energy: -292.194 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.920 local terms energy: -129.031176 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -427.112188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.112188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.112188 (E_RNA) where: Base-Base interactions energy: -287.785 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.403 local terms energy: -138.924761 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.280 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -378.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.064410 (E_RNA) where: Base-Base interactions energy: -249.259 where: short stacking energy: -115.746 Base-Backbone interact. energy: 1.172 local terms energy: -129.977597 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -34.698 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -324.841049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.841049 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.279 local terms energy: -114.168101 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -24.071 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: 298 Temperature: 1.250000 Total energy: -156.577300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.577300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577300 (E_RNA) where: Base-Base interactions energy: -58.022 where: short stacking energy: -54.876 Base-Backbone interact. energy: -1.070 local terms energy: -97.484919 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -4.519 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: 298 Temperature: 1.300000 Total energy: -146.413969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.413969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.413969 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -60.529 Base-Backbone interact. energy: 2.350 local terms energy: -82.469801 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -146.570603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.570603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.570603 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.371 local terms energy: -96.161636 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -463.537868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.537868 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -146.142 Base-Backbone interact. energy: -2.217 local terms energy: -153.539957 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -450.428044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.428044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.428044 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -145.830 Base-Backbone interact. energy: -2.197 local terms energy: -149.167868 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -42.830 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -439.844710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.844710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844710 (E_RNA) where: Base-Base interactions energy: -296.237 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.972 local terms energy: -142.634850 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -44.048 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -445.242435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.242435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.242435 (E_RNA) where: Base-Base interactions energy: -294.675 where: short stacking energy: -128.373 Base-Backbone interact. energy: -1.287 local terms energy: -149.280401 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -44.619 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -417.273031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273031 (E_RNA) where: Base-Base interactions energy: -274.567 where: short stacking energy: -117.984 Base-Backbone interact. energy: -1.887 local terms energy: -140.819908 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -362.217747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.217747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.217747 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.652 local terms energy: -133.334657 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.979 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -362.218810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218810 (E_RNA) where: Base-Base interactions energy: -234.025 where: short stacking energy: -119.871 Base-Backbone interact. energy: 3.977 local terms energy: -132.171242 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -35.002 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -154.559729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559729 (E_RNA) where: Base-Base interactions energy: -69.717 where: short stacking energy: -49.634 Base-Backbone interact. energy: -0.762 local terms energy: -84.081182 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -138.172813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.172813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.172813 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -41.027 Base-Backbone interact. energy: -0.648 local terms energy: -80.900131 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -173.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.937236 (E_RNA) where: Base-Base interactions energy: -82.382 where: short stacking energy: -55.437 Base-Backbone interact. energy: 0.627 local terms energy: -92.181976 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -461.745253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.745253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.745253 (E_RNA) where: Base-Base interactions energy: -303.915 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.002 local terms energy: -157.828115 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -43.994 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -452.860342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.860342 (E_RNA) where: Base-Base interactions energy: -298.145 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.610 local terms energy: -154.105047 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -44.638 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -443.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.774058 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -131.075 Base-Backbone interact. energy: -1.123 local terms energy: -145.001350 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.750 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -441.791184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.791184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.791184 (E_RNA) where: Base-Base interactions energy: -291.382 where: short stacking energy: -133.663 Base-Backbone interact. energy: 0.069 local terms energy: -150.477835 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -418.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.159361 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -135.124 Base-Backbone interact. energy: -1.192 local terms energy: -124.024779 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -356.067561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.067561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.067561 (E_RNA) where: Base-Base interactions energy: -233.856 where: short stacking energy: -126.139 Base-Backbone interact. energy: 0.710 local terms energy: -122.921998 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -358.757957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.757957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757957 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.860 local terms energy: -131.310890 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -173.359450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.359450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.359450 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -58.085 Base-Backbone interact. energy: -1.055 local terms energy: -90.289280 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -185.808918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.808918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.808918 (E_RNA) where: Base-Base interactions energy: -91.490 where: short stacking energy: -66.299 Base-Backbone interact. energy: 2.420 local terms energy: -96.739364 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -10.335 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -128.068962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.068962 (E_RNA) where: Base-Base interactions energy: -45.500 where: short stacking energy: -43.037 Base-Backbone interact. energy: 0.685 local terms energy: -83.253674 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -1.512 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: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -453.703166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.703166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.703166 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.433 local terms energy: -141.458918 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -44.459 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -455.371414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371414 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.219 local terms energy: -144.768422 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -430.072752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.072752 (E_RNA) where: Base-Base interactions energy: -308.178 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.240 local terms energy: -121.654881 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -440.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.021104 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -133.031 Base-Backbone interact. energy: -2.379 local terms energy: -136.039677 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -432.323409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.323409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.323409 (E_RNA) where: Base-Base interactions energy: -301.285 where: short stacking energy: -126.196 Base-Backbone interact. energy: -1.011 local terms energy: -130.027470 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.966 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -367.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061665 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -121.332 Base-Backbone interact. energy: 1.782 local terms energy: -124.539374 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -338.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909838 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.586 local terms energy: -126.224694 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -208.006208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006208 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -68.295 Base-Backbone interact. energy: 0.984 local terms energy: -98.861365 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -165.611983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.611983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.611983 (E_RNA) where: Base-Base interactions energy: -78.521 where: short stacking energy: -52.401 Base-Backbone interact. energy: 0.588 local terms energy: -87.678955 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -0.620 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -127.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.637063 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.286 local terms energy: -84.288176 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -458.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.798161 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -140.611 Base-Backbone interact. energy: -1.048 local terms energy: -152.112181 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -43.456 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -442.827944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827944 (E_RNA) where: Base-Base interactions energy: -297.143 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.796 local terms energy: -144.888798 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -439.324036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324036 (E_RNA) where: Base-Base interactions energy: -302.121 where: short stacking energy: -138.594 Base-Backbone interact. energy: 0.804 local terms energy: -138.007061 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -13.836 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -431.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.190170 (E_RNA) where: Base-Base interactions energy: -280.574 where: short stacking energy: -135.334 Base-Backbone interact. energy: -1.765 local terms energy: -148.850411 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.963 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -431.200369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.200369 (E_RNA) where: Base-Base interactions energy: -292.396 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.528 local terms energy: -138.276725 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.465 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -392.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.368865 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -124.465 Base-Backbone interact. energy: -2.336 local terms energy: -141.475792 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -38.089 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -356.327516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.327516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.327516 (E_RNA) where: Base-Base interactions energy: -235.238 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.657 local terms energy: -120.432036 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -31.685 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -219.133819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.133819 (E_RNA) where: Base-Base interactions energy: -126.758 where: short stacking energy: -78.199 Base-Backbone interact. energy: -0.965 local terms energy: -91.410505 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -8.745 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -128.654004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.654004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.654004 (E_RNA) where: Base-Base interactions energy: -47.630 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.017 local terms energy: -81.007183 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.726 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -126.224192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.224192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.224192 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -29.705 Base-Backbone interact. energy: 1.945 local terms energy: -78.148857 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 3.479 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: 303 Temperature: 0.900000 Total energy: -460.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.387560 (E_RNA) where: Base-Base interactions energy: -315.635 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.924 local terms energy: -143.828173 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -45.153 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -446.519140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.519140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.519140 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.174 local terms energy: -139.666461 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -452.448552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.448552 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -147.209 Base-Backbone interact. energy: -1.698 local terms energy: -144.342421 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -435.826675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.826675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.826675 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.568 local terms energy: -137.234360 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -426.021220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.021220 (E_RNA) where: Base-Base interactions energy: -287.486 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.619 local terms energy: -137.916176 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -406.327639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327639 (E_RNA) where: Base-Base interactions energy: -265.494 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.882 local terms energy: -139.951153 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.971 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -346.449830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.449830 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.073 local terms energy: -124.173030 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -29.477 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -230.593218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.593218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.593218 (E_RNA) where: Base-Base interactions energy: -144.076 where: short stacking energy: -76.085 Base-Backbone interact. energy: 0.086 local terms energy: -86.603994 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -143.806063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.806063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.806063 (E_RNA) where: Base-Base interactions energy: -50.525 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.075 local terms energy: -93.205980 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -6.593 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -130.609673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.609673 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.329 local terms energy: -84.556628 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -3.274 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -463.103909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103909 (E_RNA) where: Base-Base interactions energy: -315.457 where: short stacking energy: -149.890 Base-Backbone interact. energy: -1.428 local terms energy: -146.218548 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -44.721 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -449.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.060422 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.135 local terms energy: -150.388093 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -43.446 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -432.040263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.040263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.040263 (E_RNA) where: Base-Base interactions energy: -289.621 where: short stacking energy: -127.430 Base-Backbone interact. energy: -1.822 local terms energy: -140.597299 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -426.887077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.887077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.887077 (E_RNA) where: Base-Base interactions energy: -286.129 where: short stacking energy: -121.053 Base-Backbone interact. energy: -1.513 local terms energy: -139.245842 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -41.628 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -423.503297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.503297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.503297 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -128.812 Base-Backbone interact. energy: -2.512 local terms energy: -134.968205 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.347 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -415.195796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.195796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.195796 (E_RNA) where: Base-Base interactions energy: -283.734 where: short stacking energy: -123.114 Base-Backbone interact. energy: -1.990 local terms energy: -129.472411 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.243 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -355.417669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.417669 (E_RNA) where: Base-Base interactions energy: -226.382 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.128 local terms energy: -128.908358 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -222.888298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.888298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.888298 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.532 local terms energy: -90.696594 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -129.024027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.024027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.024027 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.745 local terms energy: -88.535810 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -10.230 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -119.119465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.119465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.119465 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -43.722 Base-Backbone interact. energy: 1.648 local terms energy: -76.944302 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 0.336 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -468.460631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.460631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460631 (E_RNA) where: Base-Base interactions energy: -309.335 where: short stacking energy: -145.105 Base-Backbone interact. energy: -1.878 local terms energy: -157.248060 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.502 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -436.757467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.757467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757467 (E_RNA) where: Base-Base interactions energy: -308.638 where: short stacking energy: -131.611 Base-Backbone interact. energy: -1.702 local terms energy: -126.417371 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -33.288 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -457.542500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.542500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542500 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -139.174 Base-Backbone interact. energy: 3.546 local terms energy: -149.430169 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -40.854 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -433.767509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.767509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.767509 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.177 local terms energy: -147.340078 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -45.081 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -430.832624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832624 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -132.836 Base-Backbone interact. energy: -2.325 local terms energy: -139.373589 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.772 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -351.736028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.736028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736028 (E_RNA) where: Base-Base interactions energy: -231.624 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.169 local terms energy: -119.943602 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -407.450340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.450340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.450340 (E_RNA) where: Base-Base interactions energy: -269.905 where: short stacking energy: -130.676 Base-Backbone interact. energy: -1.031 local terms energy: -136.514567 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -220.926438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.926438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926438 (E_RNA) where: Base-Base interactions energy: -129.323 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.647 local terms energy: -90.956103 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -4.066 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -153.818783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.818783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.818783 (E_RNA) where: Base-Base interactions energy: -68.614 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.021 local terms energy: -85.183727 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -122.161217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.161217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.161217 (E_RNA) where: Base-Base interactions energy: -48.349 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.561 local terms energy: -73.251888 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -465.637144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637144 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -146.442 Base-Backbone interact. energy: -1.141 local terms energy: -153.913275 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -46.098 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -438.198106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.198106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.198106 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.714 local terms energy: -132.131936 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -450.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699718 (E_RNA) where: Base-Base interactions energy: -315.853 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.914 local terms energy: -133.932724 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.429 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -431.186520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.186520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.186520 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.742 local terms energy: -133.492424 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -442.006897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.006897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.006897 (E_RNA) where: Base-Base interactions energy: -298.732 where: short stacking energy: -143.761 Base-Backbone interact. energy: -2.075 local terms energy: -141.199316 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -42.529 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -347.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.823785 (E_RNA) where: Base-Base interactions energy: -238.221 where: short stacking energy: -118.529 Base-Backbone interact. energy: -1.062 local terms energy: -108.541266 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -381.435448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435448 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.001 local terms energy: -122.216299 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -34.540 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -210.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669763 (E_RNA) where: Base-Base interactions energy: -108.178 where: short stacking energy: -53.045 Base-Backbone interact. energy: 0.824 local terms energy: -103.315977 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.140 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -149.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.777861 (E_RNA) where: Base-Base interactions energy: -60.261 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.874 local terms energy: -88.641978 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -6.891 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -138.795677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.795677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.795677 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -42.186 Base-Backbone interact. energy: -1.057 local terms energy: -81.212530 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: 5.524 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -461.577819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.577819 (E_RNA) where: Base-Base interactions energy: -315.168 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.345 local terms energy: -146.065461 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -456.337470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.337470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.337470 (E_RNA) where: Base-Base interactions energy: -306.378 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.191 local terms energy: -149.768468 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.841 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -435.403432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.403432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403432 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.104 local terms energy: -129.326371 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -35.009 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -438.283318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.283318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.283318 (E_RNA) where: Base-Base interactions energy: -298.402 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.666 local terms energy: -139.215390 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -45.197 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -433.873378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.873378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.873378 (E_RNA) where: Base-Base interactions energy: -293.147 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.618 local terms energy: -140.107577 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.390 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -364.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.205411 (E_RNA) where: Base-Base interactions energy: -241.816 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.324 local terms energy: -122.065093 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -30.361 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -379.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570467 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.122 local terms energy: -111.998974 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -34.111 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: 307 Temperature: 1.250000 Total energy: -160.217928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.217928 (E_RNA) where: Base-Base interactions energy: -65.930 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.593 local terms energy: -93.694516 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -206.168696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.168696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.168696 (E_RNA) where: Base-Base interactions energy: -119.120 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.436 local terms energy: -86.612457 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -3.291 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: 307 Temperature: 1.350000 Total energy: -129.149848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.149848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.149848 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.351 local terms energy: -86.893827 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -455.060524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.060524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.060524 (E_RNA) where: Base-Base interactions energy: -310.334 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.257 local terms energy: -144.469783 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -449.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.165757 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -136.583 Base-Backbone interact. energy: -1.281 local terms energy: -141.206760 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.773 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -441.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.445292 (E_RNA) where: Base-Base interactions energy: -301.877 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.694 local terms energy: -138.874925 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.119 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -419.094143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.094143 (E_RNA) where: Base-Base interactions energy: -296.346 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.591 local terms energy: -122.157278 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -425.360745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.360745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.360745 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.872 local terms energy: -136.087303 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.782 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -336.704297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.704297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.704297 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -105.902 Base-Backbone interact. energy: -0.262 local terms energy: -116.117026 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -378.971553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971553 (E_RNA) where: Base-Base interactions energy: -242.582 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.650 local terms energy: -135.739724 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -141.932448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.932448 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -44.803 Base-Backbone interact. energy: 0.636 local terms energy: -81.604914 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: 1.808 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -223.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189708 (E_RNA) where: Base-Base interactions energy: -130.453 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.741 local terms energy: -91.995150 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -9.395 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -126.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.796576 (E_RNA) where: Base-Base interactions energy: -54.857 where: short stacking energy: -32.665 Base-Backbone interact. energy: -0.280 local terms energy: -71.659446 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -459.486433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.486433 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -143.408 Base-Backbone interact. energy: -1.110 local terms energy: -142.156445 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -37.985 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -450.193054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.193054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193054 (E_RNA) where: Base-Base interactions energy: -305.382 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.498 local terms energy: -144.313257 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -44.374 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -451.138633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.138633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.138633 (E_RNA) where: Base-Base interactions energy: -305.583 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.996 local terms energy: -144.559910 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -43.186 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -419.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.700967 (E_RNA) where: Base-Base interactions energy: -285.571 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.220 local terms energy: -133.909515 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -425.328119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.328119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.328119 (E_RNA) where: Base-Base interactions energy: -284.719 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.143 local terms energy: -140.465968 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -37.466 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -406.624672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.624672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.624672 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -130.263 Base-Backbone interact. energy: -1.015 local terms energy: -137.739931 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.890 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -342.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764252 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.123 local terms energy: -114.789649 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -33.319 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -203.972262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.972262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972262 (E_RNA) where: Base-Base interactions energy: -109.723 where: short stacking energy: -66.619 Base-Backbone interact. energy: 0.183 local terms energy: -94.432767 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -4.656 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -141.889062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.889062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.889062 (E_RNA) where: Base-Base interactions energy: -64.009 where: short stacking energy: -48.252 Base-Backbone interact. energy: 0.331 local terms energy: -78.211691 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -128.337893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337893 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.390 local terms energy: -81.852722 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -468.391581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391581 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.430 local terms energy: -151.536758 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -44.606 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -445.179771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.179771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.179771 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.792 local terms energy: -140.566952 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -465.563656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.563656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.563656 (E_RNA) where: Base-Base interactions energy: -314.883 where: short stacking energy: -149.728 Base-Backbone interact. energy: -1.478 local terms energy: -149.202658 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -417.698337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.698337 (E_RNA) where: Base-Base interactions energy: -281.760 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.750 local terms energy: -135.187982 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.948 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -397.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627563 (E_RNA) where: Base-Base interactions energy: -277.130 where: short stacking energy: -123.411 Base-Backbone interact. energy: 0.655 local terms energy: -121.151705 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -36.877 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -393.257772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.257772 (E_RNA) where: Base-Base interactions energy: -259.935 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.002 local terms energy: -133.321282 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -346.066406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.066406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.066406 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -112.209 Base-Backbone interact. energy: 0.266 local terms energy: -121.119899 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -220.928485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928485 (E_RNA) where: Base-Base interactions energy: -115.590 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.297 local terms energy: -105.041843 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -156.015223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.015223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.015223 (E_RNA) where: Base-Base interactions energy: -61.561 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.918 local terms energy: -93.535750 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -121.238218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238218 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.889 local terms energy: -74.452644 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -4.369 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -454.256531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256531 (E_RNA) where: Base-Base interactions energy: -309.122 where: short stacking energy: -145.728 Base-Backbone interact. energy: -1.655 local terms energy: -143.479685 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -448.399126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.399126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.399126 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.405 local terms energy: -136.133039 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -42.589 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -432.377515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.377515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.377515 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.521 local terms energy: -135.222549 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -400.846356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.846356 (E_RNA) where: Base-Base interactions energy: -271.383 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.061 local terms energy: -129.402140 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.599 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -416.190256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190256 (E_RNA) where: Base-Base interactions energy: -282.541 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.748 local terms energy: -132.901320 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -38.924 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -372.133388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.133388 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -121.639 Base-Backbone interact. energy: -1.494 local terms energy: -129.110901 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -389.117594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.117594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.117594 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -118.018 Base-Backbone interact. energy: -1.442 local terms energy: -125.851581 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -34.913 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -229.955124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.955124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.955124 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.537 local terms energy: -100.930958 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -159.382620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.382620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.382620 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.378 local terms energy: -92.453862 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -9.188 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -158.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694669 (E_RNA) where: Base-Base interactions energy: -69.092 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.117 local terms energy: -89.485611 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -463.054485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.054485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.054485 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -145.695 Base-Backbone interact. energy: -2.082 local terms energy: -142.454947 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -44.265 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -460.086129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.086129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.086129 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.907 local terms energy: -151.854210 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -421.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.913429 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.282 local terms energy: -136.030628 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -45.584 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -447.625535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.625535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.625535 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -142.769 Base-Backbone interact. energy: -1.193 local terms energy: -146.407108 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -43.933 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -421.327917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327917 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -125.828 Base-Backbone interact. energy: -1.710 local terms energy: -127.212269 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -41.369 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -342.708572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.708572 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -103.464 Base-Backbone interact. energy: -1.049 local terms energy: -131.176140 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -28.166 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -373.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.155083 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -118.862 Base-Backbone interact. energy: -1.370 local terms energy: -111.968951 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -31.750 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -222.122952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.122952 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -76.345 Base-Backbone interact. energy: -0.802 local terms energy: -96.186302 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -197.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.641012 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -56.488 Base-Backbone interact. energy: 0.822 local terms energy: -101.089086 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -13.633 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -147.658768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.658768 (E_RNA) where: Base-Base interactions energy: -50.991 where: short stacking energy: -40.099 Base-Backbone interact. energy: -0.246 local terms energy: -96.421265 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -4.412 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -454.879497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.879497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.879497 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -139.762 Base-Backbone interact. energy: 0.698 local terms energy: -146.528474 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -451.473815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.473815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473815 (E_RNA) where: Base-Base interactions energy: -297.850 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.003 local terms energy: -153.621373 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -426.286197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.286197 (E_RNA) where: Base-Base interactions energy: -286.673 where: short stacking energy: -128.927 Base-Backbone interact. energy: -1.281 local terms energy: -138.332222 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -439.709535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.709535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709535 (E_RNA) where: Base-Base interactions energy: -297.614 where: short stacking energy: -140.147 Base-Backbone interact. energy: 2.846 local terms energy: -144.941999 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -45.957 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -433.939621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.939621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.939621 (E_RNA) where: Base-Base interactions energy: -294.067 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.429 local terms energy: -139.444033 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -42.644 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -404.947844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947844 (E_RNA) where: Base-Base interactions energy: -274.006 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.096 local terms energy: -130.846360 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -41.634 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -344.255516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.255516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255516 (E_RNA) where: Base-Base interactions energy: -228.237 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.023 local terms energy: -115.995894 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -223.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956169 (E_RNA) where: Base-Base interactions energy: -128.318 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.274 local terms energy: -95.363775 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -9.287 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -172.221414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.221414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.221414 (E_RNA) where: Base-Base interactions energy: -90.575 where: short stacking energy: -49.227 Base-Backbone interact. energy: -0.110 local terms energy: -81.535930 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -148.516074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.516074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.516074 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.106 local terms energy: -80.679239 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -461.158987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.158987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.158987 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -140.375 Base-Backbone interact. energy: -1.737 local terms energy: -155.298340 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -451.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.246890 (E_RNA) where: Base-Base interactions energy: -299.880 where: short stacking energy: -135.830 Base-Backbone interact. energy: -1.133 local terms energy: -150.234483 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -436.863936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.863936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863936 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -136.268 Base-Backbone interact. energy: -1.229 local terms energy: -141.116043 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -40.951 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -439.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.774325 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -136.195 Base-Backbone interact. energy: -2.748 local terms energy: -139.518626 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -42.524 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -421.402227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.402227 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.506 local terms energy: -136.696611 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -45.316 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -423.651700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651700 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.763 local terms energy: -135.843060 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -322.234482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.234482 (E_RNA) where: Base-Base interactions energy: -219.623 where: short stacking energy: -107.602 Base-Backbone interact. energy: -1.182 local terms energy: -101.428935 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -23.142 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -223.485593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.485593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.485593 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -79.741 Base-Backbone interact. energy: 2.404 local terms energy: -104.186881 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -145.269923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.269923 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -47.465 Base-Backbone interact. energy: 0.113 local terms energy: -87.749957 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -149.223579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.223579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.223579 (E_RNA) where: Base-Base interactions energy: -69.617 where: short stacking energy: -48.607 Base-Backbone interact. energy: -0.311 local terms energy: -79.295766 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -6.830 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -472.876705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.876705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876705 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -142.913 Base-Backbone interact. energy: -1.763 local terms energy: -153.049579 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -438.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.456107 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.819 local terms energy: -138.022042 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -40.907 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -438.250999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.250999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.250999 (E_RNA) where: Base-Base interactions energy: -301.482 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.961 local terms energy: -135.807431 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -433.516044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.516044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.516044 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.564 local terms energy: -139.896693 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -421.032286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.032286 (E_RNA) where: Base-Base interactions energy: -294.612 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.595 local terms energy: -124.824418 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -408.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.527328 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.961 local terms energy: -134.511335 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -354.677445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.677445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677445 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -112.735 Base-Backbone interact. energy: -1.101 local terms energy: -124.428816 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -32.172 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -245.884612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.884612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.884612 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -78.519 Base-Backbone interact. energy: -1.039 local terms energy: -108.550307 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -18.056 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -138.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.034643 (E_RNA) where: Base-Base interactions energy: -73.627 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.373 local terms energy: -64.034345 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -125.655234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.655234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.655234 (E_RNA) where: Base-Base interactions energy: -41.321 where: short stacking energy: -39.677 Base-Backbone interact. energy: 0.613 local terms energy: -84.947629 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -0.912 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -457.392205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.392205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392205 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.164 local terms energy: -148.473136 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -462.408152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.408152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.408152 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -146.381 Base-Backbone interact. energy: -1.160 local terms energy: -148.079107 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -444.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.636066 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.250 local terms energy: -148.407553 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -443.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.646024 (E_RNA) where: Base-Base interactions energy: -298.270 where: short stacking energy: -140.563 Base-Backbone interact. energy: -1.740 local terms energy: -143.635923 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -415.399096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.399096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.399096 (E_RNA) where: Base-Base interactions energy: -288.327 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.417 local terms energy: -126.655589 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.786 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -414.181058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.181058 (E_RNA) where: Base-Base interactions energy: -286.238 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.043 local terms energy: -127.899594 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -38.860 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -342.799616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.799616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.799616 (E_RNA) where: Base-Base interactions energy: -218.292 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.881 local terms energy: -123.626843 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -224.885198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885198 (E_RNA) where: Base-Base interactions energy: -123.367 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.411 local terms energy: -101.106689 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -10.947 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -143.801731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.801731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.801731 (E_RNA) where: Base-Base interactions energy: -52.681 where: short stacking energy: -48.191 Base-Backbone interact. energy: -0.657 local terms energy: -90.462933 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -135.367224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.367224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.367224 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.477 local terms energy: -90.922920 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.416 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -454.139199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.139199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.139199 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.361 local terms energy: -147.659034 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -41.247 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -452.383470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.383470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.383470 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -136.261 Base-Backbone interact. energy: -2.544 local terms energy: -139.080999 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -456.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186965 (E_RNA) where: Base-Base interactions energy: -308.747 where: short stacking energy: -142.784 Base-Backbone interact. energy: -1.267 local terms energy: -146.173160 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.850 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -420.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926918 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -117.267 Base-Backbone interact. energy: -1.339 local terms energy: -137.314580 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -419.275660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.275660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.275660 (E_RNA) where: Base-Base interactions energy: -279.553 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.979 local terms energy: -138.743421 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -396.089682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.089682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.089682 (E_RNA) where: Base-Base interactions energy: -268.332 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.584 local terms energy: -127.173879 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -350.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.347258 (E_RNA) where: Base-Base interactions energy: -233.840 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.731 local terms energy: -115.776657 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -232.620426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.620426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.620426 (E_RNA) where: Base-Base interactions energy: -127.047 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.548 local terms energy: -105.025516 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -193.370252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.370252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.370252 (E_RNA) where: Base-Base interactions energy: -94.367 where: short stacking energy: -63.379 Base-Backbone interact. energy: -0.192 local terms energy: -98.810619 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -154.529389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.529389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529389 (E_RNA) where: Base-Base interactions energy: -62.899 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.233 local terms energy: -91.397370 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -463.667643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.667643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.667643 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.793 local terms energy: -151.142946 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -440.143550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.143550 (E_RNA) where: Base-Base interactions energy: -299.359 where: short stacking energy: -140.926 Base-Backbone interact. energy: -1.469 local terms energy: -139.316402 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -446.254473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.254473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.254473 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -134.427 Base-Backbone interact. energy: -1.272 local terms energy: -146.451168 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -43.846 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -402.867746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.867746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.867746 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -117.289 Base-Backbone interact. energy: -2.743 local terms energy: -148.898599 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.327 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -420.507338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.507338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.507338 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -133.030 Base-Backbone interact. energy: -1.712 local terms energy: -127.673679 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.630 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -410.237879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.237879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.237879 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.600 local terms energy: -143.486389 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.551 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -358.707315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707315 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -110.980 Base-Backbone interact. energy: -1.649 local terms energy: -127.054196 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -228.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516666 (E_RNA) where: Base-Base interactions energy: -125.445 where: short stacking energy: -62.180 Base-Backbone interact. energy: 0.331 local terms energy: -103.401873 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -209.083799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.083799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.083799 (E_RNA) where: Base-Base interactions energy: -119.553 where: short stacking energy: -70.576 Base-Backbone interact. energy: 1.602 local terms energy: -91.131928 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -9.473 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -135.897250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.897250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.897250 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.387 local terms energy: -94.720265 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -1.282 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -466.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200055 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -143.607 Base-Backbone interact. energy: -1.146 local terms energy: -155.870525 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -465.276185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276185 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -144.041 Base-Backbone interact. energy: -1.755 local terms energy: -151.599543 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.030 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -450.091743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.091743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.091743 (E_RNA) where: Base-Base interactions energy: -298.412 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.715 local terms energy: -150.964799 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.194 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -409.080996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.080996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.080996 (E_RNA) where: Base-Base interactions energy: -274.820 where: short stacking energy: -126.539 Base-Backbone interact. energy: -2.949 local terms energy: -131.312873 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.666 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: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -390.270378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.270378 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -117.101 Base-Backbone interact. energy: -1.277 local terms energy: -131.905964 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.823 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -411.892907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.892907 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.447 local terms energy: -139.025122 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.478 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -355.859795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.859795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859795 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.044 local terms energy: -125.349690 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -26.903 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -265.185264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.185264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.185264 (E_RNA) where: Base-Base interactions energy: -172.575 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.811 local terms energy: -91.799311 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -8.035 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: 319 Temperature: 1.300000 Total energy: -187.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.500249 (E_RNA) where: Base-Base interactions energy: -100.051 where: short stacking energy: -57.098 Base-Backbone interact. energy: 5.390 local terms energy: -92.839539 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -7.503 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -132.159838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.159838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159838 (E_RNA) where: Base-Base interactions energy: -55.528 where: short stacking energy: -41.925 Base-Backbone interact. energy: 0.516 local terms energy: -77.147070 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -466.911792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.911792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.911792 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -144.164 Base-Backbone interact. energy: -1.859 local terms energy: -158.985720 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -43.975 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -462.606512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.606512 (E_RNA) where: Base-Base interactions energy: -313.462 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.656 local terms energy: -148.488799 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -448.507261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.507261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.507261 (E_RNA) where: Base-Base interactions energy: -297.445 where: short stacking energy: -136.020 Base-Backbone interact. energy: -2.025 local terms energy: -149.037602 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -44.896 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -431.461359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461359 (E_RNA) where: Base-Base interactions energy: -278.320 where: short stacking energy: -130.611 Base-Backbone interact. energy: -1.338 local terms energy: -151.803377 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -424.572845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.572845 (E_RNA) where: Base-Base interactions energy: -296.001 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.868 local terms energy: -127.703854 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.094 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -376.037507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037507 (E_RNA) where: Base-Base interactions energy: -244.536 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.213 local terms energy: -131.287920 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -343.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476564 (E_RNA) where: Base-Base interactions energy: -221.930 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.552 local terms energy: -120.993911 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -28.537 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -260.653273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.653273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.653273 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -82.454 Base-Backbone interact. energy: -1.491 local terms energy: -95.832293 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -139.325866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.325866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.325866 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -45.985 Base-Backbone interact. energy: 1.122 local terms energy: -80.453817 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.471 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -161.859242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.859242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.859242 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.269 local terms energy: -96.250722 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -1.358 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -460.531520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.531520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.531520 (E_RNA) where: Base-Base interactions energy: -304.464 where: short stacking energy: -141.892 Base-Backbone interact. energy: -2.231 local terms energy: -153.836008 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.464 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -450.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455911 (E_RNA) where: Base-Base interactions energy: -296.138 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.231 local terms energy: -154.086214 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.177 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: 321 Temperature: 1.000000 Total energy: -446.690347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.690347 (E_RNA) where: Base-Base interactions energy: -300.966 where: short stacking energy: -136.985 Base-Backbone interact. energy: 0.513 local terms energy: -146.237759 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -45.342 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: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -438.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.681536 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.162 local terms energy: -149.561731 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -434.529085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.529085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.529085 (E_RNA) where: Base-Base interactions energy: -297.593 where: short stacking energy: -136.072 Base-Backbone interact. energy: -3.627 local terms energy: -133.308452 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.510 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -374.523466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.523466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.523466 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.171 local terms energy: -126.979574 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.300 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -366.792046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.792046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792046 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.801 local terms energy: -118.876980 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -28.307 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -218.877841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.877841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.877841 (E_RNA) where: Base-Base interactions energy: -119.896 where: short stacking energy: -67.168 Base-Backbone interact. energy: 1.224 local terms energy: -100.205833 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -169.233466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.233466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.233466 (E_RNA) where: Base-Base interactions energy: -76.332 where: short stacking energy: -50.114 Base-Backbone interact. energy: -0.382 local terms energy: -92.519756 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -127.188927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.188927 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -32.545 Base-Backbone interact. energy: -1.178 local terms energy: -86.224308 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 2.394 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -461.098528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.098528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.098528 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.249 local terms energy: -146.350680 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -43.379 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -450.445570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.445570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.445570 (E_RNA) where: Base-Base interactions energy: -311.027 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.926 local terms energy: -138.492885 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -436.638531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638531 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -134.844 Base-Backbone interact. energy: -1.791 local terms energy: -136.157982 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.277 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: 322 Temperature: 1.050000 Total energy: -438.330465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.330465 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.370 local terms energy: -143.338465 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -43.090 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -425.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.851754 (E_RNA) where: Base-Base interactions energy: -287.713 where: short stacking energy: -133.727 Base-Backbone interact. energy: -2.716 local terms energy: -135.422989 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.129 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -368.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.090096 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.314 local terms energy: -134.380864 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -379.650498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.650498 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.196 local terms energy: -127.635137 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -29.318 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -227.552012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.552012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.552012 (E_RNA) where: Base-Base interactions energy: -139.159 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.838 local terms energy: -87.554241 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -140.082809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.082809 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.416 local terms energy: -83.079607 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -8.474 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -154.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.089344 (E_RNA) where: Base-Base interactions energy: -57.073 where: short stacking energy: -46.824 Base-Backbone interact. energy: -0.393 local terms energy: -96.623529 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -9.514 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -462.121838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121838 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -142.470 Base-Backbone interact. energy: -1.721 local terms energy: -144.728205 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -46.045 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -450.550157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.550157 (E_RNA) where: Base-Base interactions energy: -302.684 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.736 local terms energy: -147.130456 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.558 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -446.812593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.812593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.812593 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.005 local terms energy: -139.220976 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -41.064 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -435.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.437767 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -125.331 Base-Backbone interact. energy: -1.139 local terms energy: -147.492439 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -40.676 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: 323 Temperature: 1.100000 Total energy: -428.010542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.010542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.010542 (E_RNA) where: Base-Base interactions energy: -295.321 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.265 local terms energy: -132.424728 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -390.334611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334611 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.322 local terms energy: -126.565880 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -357.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502472 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -103.933 Base-Backbone interact. energy: -1.478 local terms energy: -133.601988 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -32.050 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -207.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.832636 (E_RNA) where: Base-Base interactions energy: -100.011 where: short stacking energy: -46.321 Base-Backbone interact. energy: 0.508 local terms energy: -108.329232 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -138.804927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804927 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.628 local terms energy: -79.680508 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.827513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.827513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.827513 (E_RNA) where: Base-Base interactions energy: -49.379 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.277 local terms energy: -78.171597 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: 2.371 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -467.864631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.864631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864631 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -140.148 Base-Backbone interact. energy: -1.843 local terms energy: -155.243997 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -41.801 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -461.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230307 (E_RNA) where: Base-Base interactions energy: -307.808 where: short stacking energy: -139.833 Base-Backbone interact. energy: -2.078 local terms energy: -151.345101 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -45.554 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: 324 Temperature: 1.000000 Total energy: -439.298073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.298073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.298073 (E_RNA) where: Base-Base interactions energy: -297.379 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.570 local terms energy: -141.350005 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.538 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -439.676883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.676883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.676883 (E_RNA) where: Base-Base interactions energy: -303.709 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.446 local terms energy: -135.522177 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.548 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -427.252445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.252445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.252445 (E_RNA) where: Base-Base interactions energy: -294.015 where: short stacking energy: -128.976 Base-Backbone interact. energy: -0.136 local terms energy: -133.101723 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.033 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -381.503534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.503534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.503534 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -120.006 Base-Backbone interact. energy: -1.378 local terms energy: -124.182485 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -33.574 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -332.692302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.692302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.692302 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.291 local terms energy: -119.308886 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -220.858781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.858781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.858781 (E_RNA) where: Base-Base interactions energy: -122.808 where: short stacking energy: -66.450 Base-Backbone interact. energy: -1.228 local terms energy: -96.822865 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -10.105 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: 324 Temperature: 1.300000 Total energy: -147.656327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.656327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.656327 (E_RNA) where: Base-Base interactions energy: -67.729 where: short stacking energy: -60.917 Base-Backbone interact. energy: 1.404 local terms energy: -81.332241 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -126.237685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.237685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.237685 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.223 local terms energy: -82.121928 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -460.609430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.609430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.609430 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.361 local terms energy: -152.486762 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -43.499 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: 325 Temperature: 0.950000 Total energy: -462.050325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.050325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.050325 (E_RNA) where: Base-Base interactions energy: -312.555 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.008 local terms energy: -149.487198 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -435.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.266775 (E_RNA) where: Base-Base interactions energy: -286.416 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.744 local terms energy: -148.107137 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -416.865067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.865067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.865067 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.493 local terms energy: -140.904114 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -416.595279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.595279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.595279 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.736 local terms energy: -139.664977 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -375.084378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084378 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.829 local terms energy: -127.619132 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.056 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -306.082119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.082119 (E_RNA) where: Base-Base interactions energy: -195.512 where: short stacking energy: -94.253 Base-Backbone interact. energy: -1.582 local terms energy: -108.987650 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -18.931 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -208.352392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.352392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.352392 (E_RNA) where: Base-Base interactions energy: -106.130 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.150 local terms energy: -102.072725 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -147.116664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.116664 (E_RNA) where: Base-Base interactions energy: -61.302 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.153 local terms energy: -85.661743 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -122.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.415101 (E_RNA) where: Base-Base interactions energy: -48.341 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.643 local terms energy: -73.431313 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: 6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -455.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.239951 (E_RNA) where: Base-Base interactions energy: -300.045 where: short stacking energy: -142.441 Base-Backbone interact. energy: -1.643 local terms energy: -153.552253 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.206 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -453.216042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.216042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216042 (E_RNA) where: Base-Base interactions energy: -312.305 where: short stacking energy: -137.714 Base-Backbone interact. energy: -2.443 local terms energy: -138.467930 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.236 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -446.449603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.449603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.449603 (E_RNA) where: Base-Base interactions energy: -291.385 where: short stacking energy: -137.009 Base-Backbone interact. energy: -1.605 local terms energy: -153.460204 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -426.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.040676 (E_RNA) where: Base-Base interactions energy: -285.665 where: short stacking energy: -134.909 Base-Backbone interact. energy: -1.195 local terms energy: -139.180551 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -414.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.340421 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -128.899 Base-Backbone interact. energy: 1.244 local terms energy: -134.122142 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -376.958427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.958427 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.890 local terms energy: -122.279273 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -33.312 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -330.521432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521432 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.885 local terms energy: -121.471484 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -229.007556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007556 (E_RNA) where: Base-Base interactions energy: -129.273 where: short stacking energy: -74.559 Base-Backbone interact. energy: 0.748 local terms energy: -100.482367 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -14.920 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -163.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.209571 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -54.420 Base-Backbone interact. energy: -1.843 local terms energy: -101.913452 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -134.083214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083214 (E_RNA) where: Base-Base interactions energy: -40.965 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.264 local terms energy: -92.853888 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -5.735 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -461.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117930 (E_RNA) where: Base-Base interactions energy: -308.102 where: short stacking energy: -140.413 Base-Backbone interact. energy: -1.009 local terms energy: -152.007677 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -455.987150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.987150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.987150 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.620 local terms energy: -142.262242 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -437.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.393088 (E_RNA) where: Base-Base interactions energy: -285.278 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.737 local terms energy: -151.377280 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -435.920099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.920099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920099 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -123.326 Base-Backbone interact. energy: -1.861 local terms energy: -133.182339 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -406.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.520341 (E_RNA) where: Base-Base interactions energy: -273.088 where: short stacking energy: -127.040 Base-Backbone interact. energy: -1.746 local terms energy: -131.686508 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.557 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -384.585061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585061 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -113.894 Base-Backbone interact. energy: -1.513 local terms energy: -132.314663 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -35.284 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -377.676210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676210 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.540 local terms energy: -133.869802 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -248.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516666 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.378 local terms energy: -105.649342 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -153.414031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.414031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.414031 (E_RNA) where: Base-Base interactions energy: -81.554 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.386 local terms energy: -71.474081 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -157.125334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.125334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.125334 (E_RNA) where: Base-Base interactions energy: -78.755 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.501 local terms energy: -77.868841 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 2.160 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -466.419955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419955 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -138.221 Base-Backbone interact. energy: -1.970 local terms energy: -146.707149 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -447.902664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.902664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.902664 (E_RNA) where: Base-Base interactions energy: -298.504 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.568 local terms energy: -148.830054 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -443.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622685 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -134.152 Base-Backbone interact. energy: -1.686 local terms energy: -148.183909 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -41.160 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -423.504168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.504168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.504168 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -128.190 Base-Backbone interact. energy: -1.589 local terms energy: -132.248346 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -407.334693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.334693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.334693 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -117.948 Base-Backbone interact. energy: 0.258 local terms energy: -140.393291 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -386.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293962 (E_RNA) where: Base-Base interactions energy: -255.611 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.948 local terms energy: -129.735587 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -36.203 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: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -339.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.231436 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.952 local terms energy: -118.419665 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -20.915 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -240.003162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003162 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -64.552 Base-Backbone interact. energy: 0.653 local terms energy: -106.738559 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -140.397272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.397272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.397272 (E_RNA) where: Base-Base interactions energy: -60.510 where: short stacking energy: -46.039 Base-Backbone interact. energy: -1.275 local terms energy: -78.612347 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 6.808 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -134.053351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.053351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.053351 (E_RNA) where: Base-Base interactions energy: -53.331 where: short stacking energy: -26.080 Base-Backbone interact. energy: -0.289 local terms energy: -80.433276 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: 6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -456.791363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.791363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791363 (E_RNA) where: Base-Base interactions energy: -319.041 where: short stacking energy: -136.996 Base-Backbone interact. energy: -2.422 local terms energy: -135.328711 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -452.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.774173 (E_RNA) where: Base-Base interactions energy: -311.203 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.769 local terms energy: -140.801675 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -443.384231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.384231 (E_RNA) where: Base-Base interactions energy: -307.770 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.180 local terms energy: -135.433663 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -424.844348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.844348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.844348 (E_RNA) where: Base-Base interactions energy: -285.371 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.320 local terms energy: -139.153768 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -434.455460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.455460 (E_RNA) where: Base-Base interactions energy: -287.415 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.179 local terms energy: -146.861111 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -41.373 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: 329 Temperature: 1.150000 Total energy: -410.992994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.992994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.992994 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.498 local terms energy: -136.641182 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.003 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -332.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.320685 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.145 local terms energy: -115.565877 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -239.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.954393 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.501 local terms energy: -106.958620 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -14.866 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -132.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.546349 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.661 local terms energy: -82.232308 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -141.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634100 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -56.001 Base-Backbone interact. energy: -1.926 local terms energy: -74.369380 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -463.032312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.032312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.032312 (E_RNA) where: Base-Base interactions energy: -308.721 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.991 local terms energy: -153.320385 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -38.538 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -451.237951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.237951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.237951 (E_RNA) where: Base-Base interactions energy: -311.013 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.236 local terms energy: -139.989192 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -444.590398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.590398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.590398 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -145.749 Base-Backbone interact. energy: -1.526 local terms energy: -138.510374 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -43.973 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -425.510161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.510161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.510161 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.975 local terms energy: -138.384010 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -429.935211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.935211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.935211 (E_RNA) where: Base-Base interactions energy: -289.630 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.285 local terms energy: -140.019946 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -412.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.436888 (E_RNA) where: Base-Base interactions energy: -286.241 where: short stacking energy: -129.199 Base-Backbone interact. energy: -1.052 local terms energy: -125.143806 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -338.144604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.144604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144604 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -105.849 Base-Backbone interact. energy: -1.806 local terms energy: -115.150146 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -22.734 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: 330 Temperature: 1.250000 Total energy: -231.746900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746900 (E_RNA) where: Base-Base interactions energy: -123.641 where: short stacking energy: -67.426 Base-Backbone interact. energy: -1.803 local terms energy: -106.303806 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -137.885197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885197 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.304 local terms energy: -77.046584 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -123.063313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.063313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.063313 (E_RNA) where: Base-Base interactions energy: -42.750 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.404 local terms energy: -79.909288 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -456.439352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.439352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.439352 (E_RNA) where: Base-Base interactions energy: -309.180 where: short stacking energy: -136.869 Base-Backbone interact. energy: -2.154 local terms energy: -145.105487 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -41.251 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -452.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.264502 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -137.833 Base-Backbone interact. energy: -1.173 local terms energy: -144.350858 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -461.070815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.070815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.070815 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.103 local terms energy: -152.816343 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -42.093 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -432.602520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.602520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.602520 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -136.718 Base-Backbone interact. energy: -1.235 local terms energy: -149.012930 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.028 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -436.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.353720 (E_RNA) where: Base-Base interactions energy: -299.705 where: short stacking energy: -138.671 Base-Backbone interact. energy: -1.370 local terms energy: -135.278564 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -44.375 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -414.863575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.863575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.863575 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.507 local terms energy: -138.784483 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -41.256 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -345.207988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207988 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.815 local terms energy: -121.817411 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -27.402 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -216.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013323 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.892 local terms energy: -83.666958 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -6.450 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: 331 Temperature: 1.300000 Total energy: -125.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.955859 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -32.303 Base-Backbone interact. energy: 0.177 local terms energy: -89.820742 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -2.766 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -141.532456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.532456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.532456 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.393 local terms energy: -74.130048 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: 1.550 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -455.859283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.859283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.859283 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.159 local terms energy: -142.884266 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -42.656 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: 332 Temperature: 0.950000 Total energy: -446.143338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143338 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -124.421 Base-Backbone interact. energy: -3.329 local terms energy: -142.501803 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.028 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -438.586222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.586222 (E_RNA) where: Base-Base interactions energy: -304.937 where: short stacking energy: -136.518 Base-Backbone interact. energy: -1.075 local terms energy: -132.574419 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -38.902 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -430.990147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.990147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.990147 (E_RNA) where: Base-Base interactions energy: -283.579 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.638 local terms energy: -146.773411 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -42.184 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -438.920996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.920996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.920996 (E_RNA) where: Base-Base interactions energy: -291.597 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.447 local terms energy: -146.877263 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -42.018 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -416.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.460899 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -118.869 Base-Backbone interact. energy: -1.807 local terms energy: -137.181014 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -38.972 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -352.302593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.302593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.302593 (E_RNA) where: Base-Base interactions energy: -233.226 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.355 local terms energy: -118.721699 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -232.333266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.333266 (E_RNA) where: Base-Base interactions energy: -131.500 where: short stacking energy: -74.918 Base-Backbone interact. energy: 0.204 local terms energy: -101.037533 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -12.478 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -138.646004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646004 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.078 local terms energy: -85.918736 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -145.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.204055 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -40.682 Base-Backbone interact. energy: -0.279 local terms energy: -77.494862 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -1.169 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -461.931287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931287 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -150.532 Base-Backbone interact. energy: -2.624 local terms energy: -138.285402 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.456 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -439.958891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.958891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.958891 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -129.546 Base-Backbone interact. energy: -2.807 local terms energy: -138.192440 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -444.040375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040375 (E_RNA) where: Base-Base interactions energy: -301.239 where: short stacking energy: -140.675 Base-Backbone interact. energy: -1.299 local terms energy: -141.502907 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.776 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -435.992181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992181 (E_RNA) where: Base-Base interactions energy: -292.109 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.027 local terms energy: -143.856191 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -430.865237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.865237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.865237 (E_RNA) where: Base-Base interactions energy: -284.234 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.793 local terms energy: -145.837486 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -397.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.923132 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -117.754 Base-Backbone interact. energy: -1.568 local terms energy: -131.961648 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -33.246 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -342.892064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.892064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892064 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.109 local terms energy: -129.177273 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -24.859 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -230.076110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.076110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.076110 (E_RNA) where: Base-Base interactions energy: -133.882 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.325 local terms energy: -95.869603 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -17.529 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: 333 Temperature: 1.300000 Total energy: -145.736244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.736244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.736244 (E_RNA) where: Base-Base interactions energy: -47.929 where: short stacking energy: -44.404 Base-Backbone interact. energy: -0.108 local terms energy: -97.698958 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -8.110 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: 333 Temperature: 1.350000 Total energy: -134.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926198 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -41.658 Base-Backbone interact. energy: 0.470 local terms energy: -93.072080 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -0.850 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: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -449.995468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.995468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.995468 (E_RNA) where: Base-Base interactions energy: -312.152 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.581 local terms energy: -137.262895 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.895 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -451.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.886910 (E_RNA) where: Base-Base interactions energy: -300.654 where: short stacking energy: -133.595 Base-Backbone interact. energy: -2.634 local terms energy: -148.598465 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.382 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -439.696485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.696485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.696485 (E_RNA) where: Base-Base interactions energy: -287.607 where: short stacking energy: -135.730 Base-Backbone interact. energy: -1.258 local terms energy: -150.831311 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.507 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -416.464669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.464669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.464669 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.146 local terms energy: -142.184839 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -413.924447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.924447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.924447 (E_RNA) where: Base-Base interactions energy: -280.060 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.472 local terms energy: -133.392670 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.699 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -379.889564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889564 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.491 local terms energy: -125.318298 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -39.298 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -345.524727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.524727 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.130 local terms energy: -122.594394 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -197.506517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.506517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.506517 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -66.917 Base-Backbone interact. energy: -0.152 local terms energy: -90.871860 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.787 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: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -155.509447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.509447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.509447 (E_RNA) where: Base-Base interactions energy: -61.021 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.744 local terms energy: -93.744482 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -3.892 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -137.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.971690 (E_RNA) where: Base-Base interactions energy: -56.620 where: short stacking energy: -46.187 Base-Backbone interact. energy: -0.907 local terms energy: -80.444367 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -449.247029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.247029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247029 (E_RNA) where: Base-Base interactions energy: -300.920 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.686 local terms energy: -147.641012 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -43.550 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -447.788182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.788182 (E_RNA) where: Base-Base interactions energy: -301.005 where: short stacking energy: -129.642 Base-Backbone interact. energy: -2.551 local terms energy: -144.232626 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.833 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -451.250780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.250780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.250780 (E_RNA) where: Base-Base interactions energy: -300.663 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.506 local terms energy: -150.081564 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -425.077895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.077895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.077895 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -130.917 Base-Backbone interact. energy: -1.050 local terms energy: -128.703217 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -36.833 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: 335 Temperature: 1.100000 Total energy: -392.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.403275 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.331 local terms energy: -137.416634 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -38.884 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -377.565901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.565901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.565901 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.679 local terms energy: -118.228531 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -371.182001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.182001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182001 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.636 local terms energy: -125.211545 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -218.992686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.992686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.992686 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.370 local terms energy: -90.102505 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -142.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765757 (E_RNA) where: Base-Base interactions energy: -54.944 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.121 local terms energy: -87.701108 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -149.078480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.078480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.078480 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.122 local terms energy: -80.838391 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -3.494 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -462.958053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.958053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958053 (E_RNA) where: Base-Base interactions energy: -301.713 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.977 local terms energy: -160.268433 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -447.589729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.589729 (E_RNA) where: Base-Base interactions energy: -305.744 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.322 local terms energy: -141.523920 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -448.822267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.822267 (E_RNA) where: Base-Base interactions energy: -306.866 where: short stacking energy: -141.181 Base-Backbone interact. energy: -3.693 local terms energy: -138.263798 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -437.697344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.697344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.697344 (E_RNA) where: Base-Base interactions energy: -291.521 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.918 local terms energy: -145.258869 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -43.194 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -407.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.212846 (E_RNA) where: Base-Base interactions energy: -269.495 where: short stacking energy: -121.311 Base-Backbone interact. energy: -1.119 local terms energy: -136.599460 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -380.265535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.265535 (E_RNA) where: Base-Base interactions energy: -254.114 where: short stacking energy: -123.618 Base-Backbone interact. energy: -2.586 local terms energy: -123.566141 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -357.822884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.822884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.822884 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.854 local terms energy: -129.927114 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -220.276627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.276627 (E_RNA) where: Base-Base interactions energy: -130.292 where: short stacking energy: -65.293 Base-Backbone interact. energy: -1.787 local terms energy: -88.197480 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -141.923652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.923652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.923652 (E_RNA) where: Base-Base interactions energy: -72.778 where: short stacking energy: -52.646 Base-Backbone interact. energy: 0.484 local terms energy: -69.629392 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: 0.638 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -135.011612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.011612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.011612 (E_RNA) where: Base-Base interactions energy: -49.091 where: short stacking energy: -45.756 Base-Backbone interact. energy: 1.179 local terms energy: -87.099176 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: 2.173 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -457.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.498121 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.742 local terms energy: -146.057144 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -40.590 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: 337 Temperature: 0.950000 Total energy: -465.515295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.515295 (E_RNA) where: Base-Base interactions energy: -314.745 where: short stacking energy: -143.692 Base-Backbone interact. energy: -2.357 local terms energy: -148.413154 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.119 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -442.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.832636 (E_RNA) where: Base-Base interactions energy: -292.912 where: short stacking energy: -138.430 Base-Backbone interact. energy: -2.205 local terms energy: -147.715320 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -41.224 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -429.945000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.945000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.945000 (E_RNA) where: Base-Base interactions energy: -291.057 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.105 local terms energy: -138.782964 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.006 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: 337 Temperature: 1.100000 Total energy: -421.311652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.311652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.311652 (E_RNA) where: Base-Base interactions energy: -282.655 where: short stacking energy: -125.593 Base-Backbone interact. energy: 0.224 local terms energy: -138.881510 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -388.148307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.148307 (E_RNA) where: Base-Base interactions energy: -255.251 where: short stacking energy: -117.010 Base-Backbone interact. energy: -1.033 local terms energy: -131.863907 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -33.181 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -342.300304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.300304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.300304 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.368 local terms energy: -109.781443 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -209.869547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.869547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.869547 (E_RNA) where: Base-Base interactions energy: -115.810 where: short stacking energy: -62.011 Base-Backbone interact. energy: 0.432 local terms energy: -94.491233 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -212.114787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.114787 (E_RNA) where: Base-Base interactions energy: -133.793 where: short stacking energy: -75.318 Base-Backbone interact. energy: -1.003 local terms energy: -77.318143 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -15.220 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -128.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.352915 (E_RNA) where: Base-Base interactions energy: -58.290 where: short stacking energy: -48.733 Base-Backbone interact. energy: -0.582 local terms energy: -69.481422 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -16.848 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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -452.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823834 (E_RNA) where: Base-Base interactions energy: -306.043 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.490 local terms energy: -146.290345 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -45.522 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -463.785403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785403 (E_RNA) where: Base-Base interactions energy: -308.313 where: short stacking energy: -146.642 Base-Backbone interact. energy: -1.588 local terms energy: -153.884401 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -440.757274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.757274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757274 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -131.953 Base-Backbone interact. energy: -1.435 local terms energy: -139.067174 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -43.073 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -427.565457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.565457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565457 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.580 local terms energy: -135.131317 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -412.970786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.970786 (E_RNA) where: Base-Base interactions energy: -292.176 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.122 local terms energy: -120.672347 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -35.454 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -425.143347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.143347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.143347 (E_RNA) where: Base-Base interactions energy: -281.987 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.460 local terms energy: -142.695426 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -354.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.874587 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -115.451 Base-Backbone interact. energy: -1.182 local terms energy: -124.590117 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -33.268 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -230.858711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.858711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.858711 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -71.397 Base-Backbone interact. energy: 0.743 local terms energy: -101.303779 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -200.199952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.199952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.199952 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.490 local terms energy: -93.509978 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -14.120 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -133.937190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937190 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.200 local terms energy: -90.798315 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -1.914 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -457.898041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.898041 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.921 local terms energy: -144.151769 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.532 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -457.577306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577306 (E_RNA) where: Base-Base interactions energy: -311.089 where: short stacking energy: -140.754 Base-Backbone interact. energy: -1.418 local terms energy: -145.071008 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -42.475 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -435.920646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.920646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.920646 (E_RNA) where: Base-Base interactions energy: -309.685 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.401 local terms energy: -125.834698 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -427.690635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690635 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.690 local terms energy: -123.962076 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -39.080 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -423.832013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.832013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.832013 (E_RNA) where: Base-Base interactions energy: -293.721 where: short stacking energy: -130.144 Base-Backbone interact. energy: -1.120 local terms energy: -128.990647 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -38.053 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -400.650112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.650112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.650112 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -118.366 Base-Backbone interact. energy: -1.472 local terms energy: -132.103678 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -354.660906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.660906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.660906 (E_RNA) where: Base-Base interactions energy: -220.807 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.025 local terms energy: -133.828666 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -219.808845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.808845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.808845 (E_RNA) where: Base-Base interactions energy: -119.444 where: short stacking energy: -68.033 Base-Backbone interact. energy: 2.052 local terms energy: -102.416342 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -198.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.895326 (E_RNA) where: Base-Base interactions energy: -104.921 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.337 local terms energy: -93.637707 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.004 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -130.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.152135 (E_RNA) where: Base-Base interactions energy: -58.369 where: short stacking energy: -45.123 Base-Backbone interact. energy: -1.829 local terms energy: -69.953959 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.387 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: 340 Temperature: 0.900000 Total energy: -455.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.786236 (E_RNA) where: Base-Base interactions energy: -303.387 where: short stacking energy: -140.339 Base-Backbone interact. energy: -1.153 local terms energy: -151.245738 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -45.051 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -449.133544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.133544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.133544 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -147.046 Base-Backbone interact. energy: 0.210 local terms energy: -141.919912 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -44.685 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -443.129480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.129480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.129480 (E_RNA) where: Base-Base interactions energy: -301.874 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.151 local terms energy: -141.104215 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -41.892 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -432.568138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.568138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.568138 (E_RNA) where: Base-Base interactions energy: -281.069 where: short stacking energy: -120.928 Base-Backbone interact. energy: -2.454 local terms energy: -149.045186 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -41.082 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -438.754223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.754223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.754223 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.022 local terms energy: -138.855775 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -398.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.301150 (E_RNA) where: Base-Base interactions energy: -260.876 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.826 local terms energy: -136.598500 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.094 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -346.154553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.154553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154553 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.810 local terms energy: -117.365861 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -232.858613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.858613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.858613 (E_RNA) where: Base-Base interactions energy: -132.025 where: short stacking energy: -82.366 Base-Backbone interact. energy: -2.322 local terms energy: -98.510941 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -20.515 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -215.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218618 (E_RNA) where: Base-Base interactions energy: -112.135 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.227 local terms energy: -102.857139 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -23.756 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -113.640849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.640849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.640849 (E_RNA) where: Base-Base interactions energy: -24.372 where: short stacking energy: -19.699 Base-Backbone interact. energy: -0.696 local terms energy: -88.572848 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: 6.262 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -454.248046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.248046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.248046 (E_RNA) where: Base-Base interactions energy: -304.069 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.448 local terms energy: -149.731005 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -456.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.753327 (E_RNA) where: Base-Base interactions energy: -303.943 where: short stacking energy: -140.737 Base-Backbone interact. energy: -1.638 local terms energy: -151.171711 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -441.405368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405368 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -130.634 Base-Backbone interact. energy: -1.011 local terms energy: -142.625509 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.276 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -434.111704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.111704 (E_RNA) where: Base-Base interactions energy: -291.103 where: short stacking energy: -125.692 Base-Backbone interact. energy: -1.838 local terms energy: -141.170552 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -419.178196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.178196 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -132.536 Base-Backbone interact. energy: -1.707 local terms energy: -131.436648 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -371.124336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.124336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.124336 (E_RNA) where: Base-Base interactions energy: -256.698 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.457 local terms energy: -113.969601 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -32.738 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -372.690283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.690283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.690283 (E_RNA) where: Base-Base interactions energy: -240.614 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.535 local terms energy: -131.540965 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -242.211626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211626 (E_RNA) where: Base-Base interactions energy: -142.330 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.414 local terms energy: -99.467970 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -13.725 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -209.835026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.835026 (E_RNA) where: Base-Base interactions energy: -128.973 where: short stacking energy: -71.783 Base-Backbone interact. energy: -1.270 local terms energy: -79.591767 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -15.126 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -128.724839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724839 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -44.231 Base-Backbone interact. energy: 0.994 local terms energy: -76.459658 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -465.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506044 (E_RNA) where: Base-Base interactions energy: -305.948 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.004 local terms energy: -159.554013 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -455.257657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257657 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.598 local terms energy: -137.642888 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -445.906077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906077 (E_RNA) where: Base-Base interactions energy: -307.153 where: short stacking energy: -132.963 Base-Backbone interact. energy: -1.076 local terms energy: -137.677329 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -431.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.619978 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.008 local terms energy: -139.938898 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -382.129577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129577 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.236 local terms energy: -137.200987 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -420.083655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.083655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.083655 (E_RNA) where: Base-Base interactions energy: -288.105 where: short stacking energy: -126.978 Base-Backbone interact. energy: -2.164 local terms energy: -129.814624 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -39.663 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -368.932327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.932327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.932327 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -114.062 Base-Backbone interact. energy: -1.144 local terms energy: -115.960082 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -34.242 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -224.824646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824646 (E_RNA) where: Base-Base interactions energy: -133.012 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.269 local terms energy: -91.543014 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -12.149 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -201.215987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215987 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.250 local terms energy: -87.023953 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -153.590451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.590451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.590451 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -49.303 Base-Backbone interact. energy: 3.904 local terms energy: -82.956168 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -474.638207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.638207 (E_RNA) where: Base-Base interactions energy: -321.066 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.899 local terms energy: -152.673148 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -445.973248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.973248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.973248 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -128.058 Base-Backbone interact. energy: -2.063 local terms energy: -137.576486 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.569 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -441.920417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.920417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.920417 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.965 local terms energy: -135.585228 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -40.746 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -441.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.010449 (E_RNA) where: Base-Base interactions energy: -300.593 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.672 local terms energy: -139.745601 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.606 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -389.223973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.223973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.223973 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.129 local terms energy: -134.292866 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -378.649942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.649942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.649942 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -108.637 Base-Backbone interact. energy: 3.223 local terms energy: -124.297753 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -33.977 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -405.504509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.504509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.504509 (E_RNA) where: Base-Base interactions energy: -270.508 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.016 local terms energy: -134.981284 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -41.191 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -249.984175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.984175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.984175 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.227 local terms energy: -100.905616 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.857 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -206.927315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927315 (E_RNA) where: Base-Base interactions energy: -122.907 where: short stacking energy: -65.423 Base-Backbone interact. energy: -1.065 local terms energy: -82.955345 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -13.840 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -129.070430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070430 (E_RNA) where: Base-Base interactions energy: -51.380 where: short stacking energy: -38.898 Base-Backbone interact. energy: 0.620 local terms energy: -78.310000 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -4.315 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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -471.829846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829846 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -147.182 Base-Backbone interact. energy: -1.186 local terms energy: -151.702344 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.281 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -439.889696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.889696 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.975 local terms energy: -147.482154 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -442.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915666 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -133.370 Base-Backbone interact. energy: -1.103 local terms energy: -145.621968 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -42.828 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -448.422000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.422000 (E_RNA) where: Base-Base interactions energy: -298.816 where: short stacking energy: -133.644 Base-Backbone interact. energy: -1.099 local terms energy: -148.506163 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.499 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -388.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943896 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.789 local terms energy: -136.615897 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -365.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616078 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.104 local terms energy: -122.580090 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -34.484 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -386.501975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501975 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.502 local terms energy: -125.413347 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.123 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -245.266368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.266368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.266368 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -70.814 Base-Backbone interact. energy: 0.363 local terms energy: -105.210326 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -214.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.100996 (E_RNA) where: Base-Base interactions energy: -122.533 where: short stacking energy: -67.484 Base-Backbone interact. energy: -1.160 local terms energy: -90.408116 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.945 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -134.989822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.989822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.989822 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -37.115 Base-Backbone interact. energy: -1.239 local terms energy: -65.370603 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: 6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -462.570343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.570343 (E_RNA) where: Base-Base interactions energy: -307.799 where: short stacking energy: -140.952 Base-Backbone interact. energy: -2.269 local terms energy: -152.502389 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -432.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.321869 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.308 local terms energy: -137.956442 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -38.959 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -445.302134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302134 (E_RNA) where: Base-Base interactions energy: -300.407 where: short stacking energy: -137.542 Base-Backbone interact. energy: -1.517 local terms energy: -143.378947 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -432.377842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.377842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.377842 (E_RNA) where: Base-Base interactions energy: -295.928 where: short stacking energy: -127.563 Base-Backbone interact. energy: -1.321 local terms energy: -135.128318 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.993 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: 345 Temperature: 1.100000 Total energy: -414.345889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.345889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345889 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -125.347 Base-Backbone interact. energy: 0.362 local terms energy: -140.880415 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -387.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049927 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -121.335 Base-Backbone interact. energy: -1.318 local terms energy: -112.931980 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.610 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -363.793520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793520 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.843 local terms energy: -125.854619 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -36.019 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -216.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.563320 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.327 local terms energy: -95.626811 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -11.345 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -224.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103116 (E_RNA) where: Base-Base interactions energy: -112.930 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.436 local terms energy: -110.737508 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -146.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.392075 (E_RNA) where: Base-Base interactions energy: -70.165 where: short stacking energy: -39.278 Base-Backbone interact. energy: 0.268 local terms energy: -76.495408 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -463.020447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.020447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.020447 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.650 local terms energy: -150.508982 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -455.897874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.897874 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -147.949 Base-Backbone interact. energy: 0.281 local terms energy: -152.613762 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -446.517765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.517765 (E_RNA) where: Base-Base interactions energy: -291.146 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.880 local terms energy: -154.491779 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -41.871 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -425.263731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.263731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263731 (E_RNA) where: Base-Base interactions energy: -284.225 where: short stacking energy: -123.767 Base-Backbone interact. energy: -2.357 local terms energy: -138.681114 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -410.730760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.730760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.730760 (E_RNA) where: Base-Base interactions energy: -281.738 where: short stacking energy: -124.797 Base-Backbone interact. energy: 0.812 local terms energy: -129.804551 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.375 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -382.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.293921 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.378 local terms energy: -124.804920 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.923 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -364.059879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059879 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -122.489 Base-Backbone interact. energy: -1.671 local terms energy: -121.743134 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -222.842813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.842813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.842813 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.265 local terms energy: -91.484573 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -9.113 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -144.661243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.661243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.661243 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -55.198 Base-Backbone interact. energy: -1.835 local terms energy: -74.406762 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -4.453 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -137.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.494029 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -38.578 Base-Backbone interact. energy: 0.257 local terms energy: -70.815836 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: 3.145 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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -454.584842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.584842 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.830 local terms energy: -149.606919 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -461.492236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492236 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.142 local terms energy: -149.535537 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -433.209442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.209442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209442 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.055 local terms energy: -138.214395 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -39.384 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -455.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872543 (E_RNA) where: Base-Base interactions energy: -310.994 where: short stacking energy: -145.059 Base-Backbone interact. energy: -2.881 local terms energy: -141.998314 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.033 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -426.797886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.797886 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -133.536 Base-Backbone interact. energy: -1.771 local terms energy: -126.401306 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.175 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -385.913648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.913648 (E_RNA) where: Base-Base interactions energy: -260.450 where: short stacking energy: -130.320 Base-Backbone interact. energy: -1.368 local terms energy: -124.095028 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -39.479 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -360.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.168946 (E_RNA) where: Base-Base interactions energy: -238.104 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.080 local terms energy: -121.985119 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -240.096252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.096252 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.069 local terms energy: -97.469158 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -165.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.957336 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.135 local terms energy: -86.266495 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -10.553 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -131.960101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.960101 (E_RNA) where: Base-Base interactions energy: -52.412 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.226 local terms energy: -79.321898 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -462.007291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.007291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.007291 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -145.893 Base-Backbone interact. energy: -1.589 local terms energy: -147.097403 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.107 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -449.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.220135 (E_RNA) where: Base-Base interactions energy: -301.909 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.720 local terms energy: -146.590437 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -443.555982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.555982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555982 (E_RNA) where: Base-Base interactions energy: -298.920 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.344 local terms energy: -143.291925 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -38.308 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -422.206184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.206184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.206184 (E_RNA) where: Base-Base interactions energy: -291.537 where: short stacking energy: -127.942 Base-Backbone interact. energy: 0.878 local terms energy: -131.546715 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -419.469820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.469820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469820 (E_RNA) where: Base-Base interactions energy: -286.933 where: short stacking energy: -124.572 Base-Backbone interact. energy: -1.421 local terms energy: -131.116229 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -382.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.058895 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.352 local terms energy: -120.209671 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -371.788429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.788429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.788429 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.116 local terms energy: -127.509016 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -237.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.506955 (E_RNA) where: Base-Base interactions energy: -147.699 where: short stacking energy: -82.862 Base-Backbone interact. energy: 1.291 local terms energy: -91.098753 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -11.478 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -138.277150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.277150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.277150 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.287 local terms energy: -89.037487 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -9.220 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: 348 Temperature: 1.350000 Total energy: -124.538024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.538024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.538024 (E_RNA) where: Base-Base interactions energy: -54.969 where: short stacking energy: -48.731 Base-Backbone interact. energy: -1.145 local terms energy: -68.423557 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -1.853 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -455.874918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.874918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874918 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.763 local terms energy: -146.655616 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -40.005 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -453.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.513146 (E_RNA) where: Base-Base interactions energy: -298.424 where: short stacking energy: -137.659 Base-Backbone interact. energy: -1.204 local terms energy: -153.885084 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -444.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.087644 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -146.924 Base-Backbone interact. energy: -1.252 local terms energy: -138.186320 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.783 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -440.206369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.206369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.206369 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.950 local terms energy: -133.017886 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -43.724 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -429.539810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.539810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.539810 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -129.198 Base-Backbone interact. energy: -0.963 local terms energy: -125.639515 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -41.004 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -416.384262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.384262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.384262 (E_RNA) where: Base-Base interactions energy: -275.474 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.389 local terms energy: -140.521908 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -38.468 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -348.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040984 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -112.635 Base-Backbone interact. energy: -1.155 local terms energy: -113.799488 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.730 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: 349 Temperature: 1.250000 Total energy: -223.220661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.220661 (E_RNA) where: Base-Base interactions energy: -118.604 where: short stacking energy: -73.950 Base-Backbone interact. energy: -1.085 local terms energy: -103.531254 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -7.974 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: 349 Temperature: 1.300000 Total energy: -150.941558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.941558 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -30.331 Base-Backbone interact. energy: 0.561 local terms energy: -89.594667 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -145.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.570850 (E_RNA) where: Base-Base interactions energy: -62.992 where: short stacking energy: -55.173 Base-Backbone interact. energy: -0.200 local terms energy: -82.378592 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -458.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432550 (E_RNA) where: Base-Base interactions energy: -308.608 where: short stacking energy: -136.261 Base-Backbone interact. energy: -1.805 local terms energy: -148.019737 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -41.005 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -453.879130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879130 (E_RNA) where: Base-Base interactions energy: -309.022 where: short stacking energy: -137.328 Base-Backbone interact. energy: -1.108 local terms energy: -143.749759 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -452.229021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.229021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229021 (E_RNA) where: Base-Base interactions energy: -308.058 where: short stacking energy: -138.297 Base-Backbone interact. energy: -1.687 local terms energy: -142.484001 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -433.944777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.944777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944777 (E_RNA) where: Base-Base interactions energy: -292.792 where: short stacking energy: -135.344 Base-Backbone interact. energy: -1.286 local terms energy: -139.867583 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -42.525 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -423.743067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.743067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.743067 (E_RNA) where: Base-Base interactions energy: -291.499 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.676 local terms energy: -131.567764 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -423.464848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.464848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.464848 (E_RNA) where: Base-Base interactions energy: -284.186 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.819 local terms energy: -138.460091 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -39.496 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -356.851779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.851779 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.881 local terms energy: -114.102888 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -216.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.663522 (E_RNA) where: Base-Base interactions energy: -131.108 where: short stacking energy: -72.555 Base-Backbone interact. energy: 0.276 local terms energy: -85.831371 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -139.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.334020 (E_RNA) where: Base-Base interactions energy: -61.534 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.021 local terms energy: -77.779000 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -4.132 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -126.347840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.347840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.347840 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.541 local terms energy: -70.923436 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: 2.971 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -459.096381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.096381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096381 (E_RNA) where: Base-Base interactions energy: -304.012 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.636 local terms energy: -154.448314 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -453.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.086430 (E_RNA) where: Base-Base interactions energy: -305.096 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.623 local terms energy: -147.366760 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -435.180259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.180259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.180259 (E_RNA) where: Base-Base interactions energy: -281.906 where: short stacking energy: -135.286 Base-Backbone interact. energy: -1.100 local terms energy: -152.174652 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -44.778 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -430.036323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.036323 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.859 local terms energy: -138.876650 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.054 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -428.977137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.977137 (E_RNA) where: Base-Base interactions energy: -288.528 where: short stacking energy: -132.084 Base-Backbone interact. energy: -1.376 local terms energy: -139.072627 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -423.109300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.109300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.109300 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -143.207 Base-Backbone interact. energy: -1.659 local terms energy: -133.316481 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -42.731 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -370.695886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.695886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.695886 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.525 local terms energy: -124.489348 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -33.923 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -221.346345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.346345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.346345 (E_RNA) where: Base-Base interactions energy: -130.278 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.171 local terms energy: -90.897916 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -6.566 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -149.955440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.955440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.955440 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.503 local terms energy: -82.813198 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -135.881511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.881511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.881511 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -51.649 Base-Backbone interact. energy: 1.836 local terms energy: -70.902115 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -8.612 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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -464.385046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.385046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.385046 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -135.370 Base-Backbone interact. energy: -1.421 local terms energy: -153.647294 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -40.451 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -457.398741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.398741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398741 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.229 local terms energy: -140.291202 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -42.262 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -442.500193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.500193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500193 (E_RNA) where: Base-Base interactions energy: -289.375 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.569 local terms energy: -152.555773 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.936 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -432.052191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.052191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.052191 (E_RNA) where: Base-Base interactions energy: -295.889 where: short stacking energy: -136.112 Base-Backbone interact. energy: 0.995 local terms energy: -137.157871 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -405.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477260 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.399 local terms energy: -127.124081 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.901 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -405.107911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.107911 (E_RNA) where: Base-Base interactions energy: -279.030 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.423 local terms energy: -125.655250 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -359.699626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699626 (E_RNA) where: Base-Base interactions energy: -233.403 where: short stacking energy: -122.882 Base-Backbone interact. energy: -1.838 local terms energy: -124.458154 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -30.690 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -230.227384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.227384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.227384 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -72.902 Base-Backbone interact. energy: -0.523 local terms energy: -96.792081 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -159.594763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.594763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.594763 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.743 local terms energy: -93.479965 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -5.437 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -121.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.121023 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -34.603 Base-Backbone interact. energy: -1.599 local terms energy: -81.012887 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: 4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -462.147402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.147402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147402 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -144.594 Base-Backbone interact. energy: -3.788 local terms energy: -146.493167 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -45.648 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: 353 Temperature: 0.950000 Total energy: -451.518000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518000 (E_RNA) where: Base-Base interactions energy: -310.765 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.274 local terms energy: -140.479216 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -426.056124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.056124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.056124 (E_RNA) where: Base-Base interactions energy: -286.985 where: short stacking energy: -130.380 Base-Backbone interact. energy: 0.599 local terms energy: -139.669825 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -39.677 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -433.584059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.584059 (E_RNA) where: Base-Base interactions energy: -291.314 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.789 local terms energy: -141.480964 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -427.591159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.591159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.591159 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -128.520 Base-Backbone interact. energy: -1.666 local terms energy: -137.562644 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -416.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.905768 (E_RNA) where: Base-Base interactions energy: -275.936 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.003 local terms energy: -140.966630 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -45.010 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -342.772030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.772030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.772030 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.154 local terms energy: -115.531405 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.303 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -248.104149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.104149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.104149 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.236 local terms energy: -104.098895 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -24.323 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -163.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928455 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.184 local terms energy: -83.847846 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -129.779398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.779398 (E_RNA) where: Base-Base interactions energy: -47.775 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.250 local terms energy: -81.753471 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -456.836680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.836680 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -139.140 Base-Backbone interact. energy: -3.590 local terms energy: -145.022471 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -42.655 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -451.732923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.732923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.732923 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.912 local terms energy: -147.196461 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.804 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -441.957219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.957219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957219 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.600 local terms energy: -146.120007 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -426.432228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.432228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.432228 (E_RNA) where: Base-Base interactions energy: -282.610 where: short stacking energy: -124.759 Base-Backbone interact. energy: -1.984 local terms energy: -141.838572 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -418.453850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.453850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.453850 (E_RNA) where: Base-Base interactions energy: -277.296 where: short stacking energy: -142.098 Base-Backbone interact. energy: -1.174 local terms energy: -139.983741 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.520 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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -419.864451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.864451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.864451 (E_RNA) where: Base-Base interactions energy: -290.872 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.093 local terms energy: -128.900196 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -349.563868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.563868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.563868 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.174 local terms energy: -125.374852 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -251.932685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.932685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.932685 (E_RNA) where: Base-Base interactions energy: -147.657 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.104 local terms energy: -104.171980 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -19.614 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -144.238219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.238219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.238219 (E_RNA) where: Base-Base interactions energy: -55.194 where: short stacking energy: -38.249 Base-Backbone interact. energy: -2.837 local terms energy: -86.206896 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -129.140942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.140942 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.291 local terms energy: -85.049572 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -465.262082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.262082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.262082 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.783 local terms energy: -147.346607 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -452.247788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.247788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247788 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -141.897 Base-Backbone interact. energy: -2.500 local terms energy: -140.121014 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -21.075 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -430.437674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.437674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.437674 (E_RNA) where: Base-Base interactions energy: -300.262 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.284 local terms energy: -129.892108 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.623 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -425.876929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.876929 (E_RNA) where: Base-Base interactions energy: -286.685 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.546 local terms energy: -139.738471 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.483 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -425.908793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908793 (E_RNA) where: Base-Base interactions energy: -293.512 where: short stacking energy: -123.697 Base-Backbone interact. energy: -1.209 local terms energy: -131.187357 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -40.081 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -404.343776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.343776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.343776 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.376 local terms energy: -127.761637 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -301.596699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.596699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.596699 (E_RNA) where: Base-Base interactions energy: -181.735 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.312 local terms energy: -119.549369 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -20.759 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -164.788417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.788417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788417 (E_RNA) where: Base-Base interactions energy: -67.891 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.141 local terms energy: -96.756172 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -12.532 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -206.845977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.845977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.845977 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -64.222 Base-Backbone interact. energy: -1.197 local terms energy: -93.309758 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -139.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.323037 (E_RNA) where: Base-Base interactions energy: -57.287 where: short stacking energy: -38.373 Base-Backbone interact. energy: -1.153 local terms energy: -80.882258 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.612 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -458.669046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.669046 (E_RNA) where: Base-Base interactions energy: -319.803 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.480 local terms energy: -138.385921 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.476 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -457.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.601308 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -139.236 Base-Backbone interact. energy: -2.563 local terms energy: -146.315868 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.338 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -442.041730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.041730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.041730 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.074 local terms energy: -140.878307 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.393 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -421.948850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948850 (E_RNA) where: Base-Base interactions energy: -283.115 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.650 local terms energy: -138.183630 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -427.449001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.449001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.449001 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -122.057 Base-Backbone interact. energy: -2.110 local terms energy: -134.421324 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -406.750423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.750423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.750423 (E_RNA) where: Base-Base interactions energy: -274.071 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.623 local terms energy: -132.057160 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -315.325516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.325516 (E_RNA) where: Base-Base interactions energy: -192.422 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.220 local terms energy: -122.683975 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -178.027212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.027212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.027212 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.523 local terms energy: -96.817388 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -7.924 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -204.246978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.246978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246978 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.797 local terms energy: -87.631996 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -130.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.882255 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.205 local terms energy: -75.649328 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -6.617 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -452.357595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.357595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.357595 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -143.012 Base-Backbone interact. energy: -2.151 local terms energy: -147.077678 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.316 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -465.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921132 (E_RNA) where: Base-Base interactions energy: -309.889 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.362 local terms energy: -154.669729 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.948 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -446.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.288347 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -140.011 Base-Backbone interact. energy: -1.893 local terms energy: -142.156411 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -23.326 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -417.181025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.181025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.181025 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -126.131 Base-Backbone interact. energy: -1.051 local terms energy: -149.304653 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -433.723302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.723302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.723302 (E_RNA) where: Base-Base interactions energy: -291.229 where: short stacking energy: -133.164 Base-Backbone interact. energy: -1.647 local terms energy: -140.846491 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.465 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -355.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.862329 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -107.480 Base-Backbone interact. energy: -1.723 local terms energy: -117.405938 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -22.566 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -286.598949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.598949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.598949 (E_RNA) where: Base-Base interactions energy: -183.131 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.677 local terms energy: -102.791200 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -222.463992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463992 (E_RNA) where: Base-Base interactions energy: -117.277 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.485 local terms energy: -104.701175 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -148.658507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.658507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.658507 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.246 local terms energy: -79.313771 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -0.834 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -134.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.092955 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.251 local terms energy: -84.965071 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -460.470926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.470926 (E_RNA) where: Base-Base interactions energy: -314.344 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.240 local terms energy: -145.887706 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -46.696 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -459.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.676474 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.853 local terms energy: -157.448547 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -45.316 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -450.867303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.867303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.867303 (E_RNA) where: Base-Base interactions energy: -300.251 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.263 local terms energy: -150.354076 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -423.714081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.714081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.714081 (E_RNA) where: Base-Base interactions energy: -288.479 where: short stacking energy: -129.562 Base-Backbone interact. energy: -0.626 local terms energy: -134.609512 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -429.655551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.655551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.655551 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -135.238 Base-Backbone interact. energy: -1.198 local terms energy: -134.708500 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -40.876 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -410.104174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.104174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.104174 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.843 local terms energy: -132.405830 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -42.290 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -310.214271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.214271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.214271 (E_RNA) where: Base-Base interactions energy: -214.153 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.740 local terms energy: -95.321698 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -19.021 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -228.780261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.780261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780261 (E_RNA) where: Base-Base interactions energy: -135.657 where: short stacking energy: -80.006 Base-Backbone interact. energy: 0.653 local terms energy: -93.776001 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -10.869 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -130.398966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.398966 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -39.945 Base-Backbone interact. energy: 0.648 local terms energy: -89.613948 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -4.362 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -134.586394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.586394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.586394 (E_RNA) where: Base-Base interactions energy: -53.348 where: short stacking energy: -43.088 Base-Backbone interact. energy: -1.377 local terms energy: -79.861746 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -458.283539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.283539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.283539 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -143.117 Base-Backbone interact. energy: -1.054 local terms energy: -145.621548 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -40.874 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -447.287140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.287140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.287140 (E_RNA) where: Base-Base interactions energy: -301.024 where: short stacking energy: -133.520 Base-Backbone interact. energy: -1.681 local terms energy: -144.581636 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -428.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.277440 (E_RNA) where: Base-Base interactions energy: -285.866 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.260 local terms energy: -142.151462 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -43.247 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -439.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.338274 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.064 local terms energy: -144.475172 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -40.514 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -417.941506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.941506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.941506 (E_RNA) where: Base-Base interactions energy: -276.558 where: short stacking energy: -121.224 Base-Backbone interact. energy: -1.787 local terms energy: -139.596735 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.534 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -399.425184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.425184 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.827 local terms energy: -135.046345 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -38.973 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -284.670410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.670410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.670410 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.569 local terms energy: -93.796362 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -240.058214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.058214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058214 (E_RNA) where: Base-Base interactions energy: -140.586 where: short stacking energy: -78.028 Base-Backbone interact. energy: 0.545 local terms energy: -100.017066 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -14.296 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -152.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.792658 (E_RNA) where: Base-Base interactions energy: -57.208 where: short stacking energy: -45.641 Base-Backbone interact. energy: -0.646 local terms energy: -94.939028 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -9.351 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -138.166301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.166301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.166301 (E_RNA) where: Base-Base interactions energy: -53.925 where: short stacking energy: -50.069 Base-Backbone interact. energy: -1.230 local terms energy: -83.010972 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -455.438236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.438236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438236 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -142.353 Base-Backbone interact. energy: -1.010 local terms energy: -146.835805 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -44.832 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -458.959837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.959837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.959837 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.736 local terms energy: -157.614520 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -443.903240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.903240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.903240 (E_RNA) where: Base-Base interactions energy: -306.082 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.839 local terms energy: -136.982084 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -445.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403881 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.835 local terms energy: -137.890013 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -41.326 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: 360 Temperature: 1.100000 Total energy: -434.787065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.787065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.787065 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -126.607 Base-Backbone interact. energy: -3.156 local terms energy: -147.974120 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -42.986 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -389.304589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.304589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.304589 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.256 local terms energy: -139.780329 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.613 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -326.130454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.130454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.130454 (E_RNA) where: Base-Base interactions energy: -213.285 where: short stacking energy: -90.169 Base-Backbone interact. energy: -1.333 local terms energy: -111.512412 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -24.685 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -224.769599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.769599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.769599 (E_RNA) where: Base-Base interactions energy: -124.040 where: short stacking energy: -68.386 Base-Backbone interact. energy: -1.298 local terms energy: -99.432032 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -149.993106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.993106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.993106 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.404 local terms energy: -92.553340 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -140.755969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.755969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.755969 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.657 local terms energy: -89.613010 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -11.015 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -468.756555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.756555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756555 (E_RNA) where: Base-Base interactions energy: -310.586 where: short stacking energy: -134.225 Base-Backbone interact. energy: -2.415 local terms energy: -155.755694 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.257 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -451.518535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518535 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -129.959 Base-Backbone interact. energy: -1.095 local terms energy: -147.756214 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -433.634673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.634673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.634673 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.688 local terms energy: -150.016299 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -439.198994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.198994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.198994 (E_RNA) where: Base-Base interactions energy: -297.232 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.260 local terms energy: -141.707460 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -41.525 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -418.179614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.179614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179614 (E_RNA) where: Base-Base interactions energy: -270.961 where: short stacking energy: -137.187 Base-Backbone interact. energy: -1.993 local terms energy: -145.225334 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.402 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -395.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078123 (E_RNA) where: Base-Base interactions energy: -266.030 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.636 local terms energy: -128.412507 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -330.248872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.248872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.248872 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.222 local terms energy: -114.357757 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -214.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.109638 (E_RNA) where: Base-Base interactions energy: -129.138 where: short stacking energy: -61.803 Base-Backbone interact. energy: 0.618 local terms energy: -85.588973 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -4.371 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -133.461936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.461936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.461936 (E_RNA) where: Base-Base interactions energy: -59.290 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.278 local terms energy: -73.893183 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: 2.742 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -135.990432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.990432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.990432 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -48.304 Base-Backbone interact. energy: -0.423 local terms energy: -87.045241 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -6.369 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -466.147004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.147004 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -147.348 Base-Backbone interact. energy: -1.959 local terms energy: -154.435737 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -42.864 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: 362 Temperature: 0.950000 Total energy: -453.651535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.651535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651535 (E_RNA) where: Base-Base interactions energy: -309.434 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.168 local terms energy: -144.049485 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.151 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -444.670206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.670206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.670206 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.984 local terms energy: -138.114027 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -42.378 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -441.220842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.220842 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -129.945 Base-Backbone interact. energy: -2.160 local terms energy: -136.454563 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -415.834372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.834372 (E_RNA) where: Base-Base interactions energy: -275.852 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.191 local terms energy: -139.790947 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -40.427 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -427.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.507788 (E_RNA) where: Base-Base interactions energy: -293.380 where: short stacking energy: -136.032 Base-Backbone interact. energy: -1.110 local terms energy: -133.018590 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -42.471 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -319.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.172523 (E_RNA) where: Base-Base interactions energy: -200.988 where: short stacking energy: -103.025 Base-Backbone interact. energy: -1.286 local terms energy: -116.898937 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -26.824 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -220.807866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807866 (E_RNA) where: Base-Base interactions energy: -120.561 where: short stacking energy: -65.534 Base-Backbone interact. energy: 0.478 local terms energy: -100.725081 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -12.124 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -149.174691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.174691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.174691 (E_RNA) where: Base-Base interactions energy: -58.638 where: short stacking energy: -52.442 Base-Backbone interact. energy: 0.576 local terms energy: -91.112632 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -0.153 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -139.127544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.127544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.127544 (E_RNA) where: Base-Base interactions energy: -63.321 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.195 local terms energy: -75.611647 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: 0.685 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -457.841278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.841278 (E_RNA) where: Base-Base interactions energy: -307.101 where: short stacking energy: -141.645 Base-Backbone interact. energy: -1.995 local terms energy: -148.744932 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -42.077 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -452.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.758838 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.861 local terms energy: -148.279595 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -44.248 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -449.748181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.748181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.748181 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.697 local terms energy: -139.475257 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -40.519 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -444.709596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.709596 (E_RNA) where: Base-Base interactions energy: -304.237 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.088 local terms energy: -139.383678 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -418.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.063888 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.743 local terms energy: -131.286743 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -426.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963886 (E_RNA) where: Base-Base interactions energy: -285.604 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.540 local terms energy: -141.900096 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -356.868580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.868580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.868580 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.835 local terms energy: -115.149907 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -29.698 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -210.951631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.951631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.951631 (E_RNA) where: Base-Base interactions energy: -109.251 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.748 local terms energy: -100.952979 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -7.192 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -228.466168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.466168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.466168 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.181 local terms energy: -91.610149 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -15.973 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -119.268015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.268015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.268015 (E_RNA) where: Base-Base interactions energy: -44.937 where: short stacking energy: -28.103 Base-Backbone interact. energy: 0.717 local terms energy: -75.047667 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: 8.514 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -446.712305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.712305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.712305 (E_RNA) where: Base-Base interactions energy: -297.007 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.004 local terms energy: -149.701876 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -454.292490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.292490 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -135.350 Base-Backbone interact. energy: -1.250 local terms energy: -147.958149 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -43.251 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: 364 Temperature: 1.000000 Total energy: -439.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.796347 (E_RNA) where: Base-Base interactions energy: -296.074 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.018 local terms energy: -143.704379 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -42.718 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -418.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.523919 (E_RNA) where: Base-Base interactions energy: -279.188 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.194 local terms energy: -139.142012 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.339 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -411.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.547639 (E_RNA) where: Base-Base interactions energy: -275.663 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.389 local terms energy: -135.495685 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -37.078 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -417.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.796733 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.225 local terms energy: -134.381705 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -337.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.869602 (E_RNA) where: Base-Base interactions energy: -225.888 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.384 local terms energy: -111.597626 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -25.482 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -204.809143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.809143 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -62.270 Base-Backbone interact. energy: -1.114 local terms energy: -73.513659 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -214.535088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.535088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.535088 (E_RNA) where: Base-Base interactions energy: -111.228 where: short stacking energy: -65.875 Base-Backbone interact. energy: 3.207 local terms energy: -106.514183 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -9.405 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -128.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.082234 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.531 local terms energy: -82.678027 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: 2.313 tors. eta vs tors. theta energy: -6.296 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -459.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326397 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.567 local terms energy: -150.875172 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -446.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.993075 (E_RNA) where: Base-Base interactions energy: -300.986 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.386 local terms energy: -145.621576 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -42.344 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -446.047055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047055 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -140.256 Base-Backbone interact. energy: -1.105 local terms energy: -146.889844 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -43.185 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -404.821379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.821379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.821379 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.708 local terms energy: -144.568820 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -390.452497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.452497 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.735 local terms energy: -124.851752 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -34.773 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -412.534411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.534411 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -127.042 Base-Backbone interact. energy: -1.310 local terms energy: -125.555008 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -35.933 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -347.924142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.924142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924142 (E_RNA) where: Base-Base interactions energy: -219.644 where: short stacking energy: -112.361 Base-Backbone interact. energy: 0.461 local terms energy: -128.741094 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -207.280217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.280217 (E_RNA) where: Base-Base interactions energy: -114.832 where: short stacking energy: -67.470 Base-Backbone interact. energy: -0.366 local terms energy: -92.082682 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -5.829 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -196.479795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.479795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.479795 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -66.381 Base-Backbone interact. energy: 2.010 local terms energy: -70.428991 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -149.069580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.069580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.069580 (E_RNA) where: Base-Base interactions energy: -68.015 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.193 local terms energy: -80.861780 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -10.159 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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -459.767977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.767977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767977 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.106 local terms energy: -148.759574 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.729 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -445.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975849 (E_RNA) where: Base-Base interactions energy: -295.097 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.270 local terms energy: -149.608922 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -451.521664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.521664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.521664 (E_RNA) where: Base-Base interactions energy: -303.423 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.764 local terms energy: -147.334802 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -420.735383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.735383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.735383 (E_RNA) where: Base-Base interactions energy: -288.276 where: short stacking energy: -135.753 Base-Backbone interact. energy: -2.080 local terms energy: -130.379377 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -419.198595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.198595 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -121.236 Base-Backbone interact. energy: -2.022 local terms energy: -140.505249 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -388.801130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.801130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.801130 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -123.956 Base-Backbone interact. energy: 0.347 local terms energy: -124.721900 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -32.463 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -328.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.772320 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -109.188 Base-Backbone interact. energy: -1.273 local terms energy: -108.715734 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -19.867 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -208.825855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.825855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.825855 (E_RNA) where: Base-Base interactions energy: -113.352 where: short stacking energy: -61.682 Base-Backbone interact. energy: -1.435 local terms energy: -94.038308 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -203.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991096 (E_RNA) where: Base-Base interactions energy: -117.270 where: short stacking energy: -54.811 Base-Backbone interact. energy: 0.559 local terms energy: -87.279905 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -143.465587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.465587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.465587 (E_RNA) where: Base-Base interactions energy: -60.150 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.218 local terms energy: -83.097323 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -461.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046385 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.292 local terms energy: -156.332852 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -42.344 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -447.547855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.547855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.547855 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.298 local terms energy: -143.230099 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -41.799 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -453.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.808229 (E_RNA) where: Base-Base interactions energy: -298.005 where: short stacking energy: -140.607 Base-Backbone interact. energy: -1.722 local terms energy: -154.081445 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -439.473230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473230 (E_RNA) where: Base-Base interactions energy: -293.296 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.746 local terms energy: -145.431417 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -433.034217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.034217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.034217 (E_RNA) where: Base-Base interactions energy: -299.233 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.787 local terms energy: -135.587803 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.571 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -415.783623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.783623 (E_RNA) where: Base-Base interactions energy: -276.893 where: short stacking energy: -128.997 Base-Backbone interact. energy: -1.585 local terms energy: -137.306055 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -329.143996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.143996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143996 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.016 local terms energy: -108.768776 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -223.398274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.398274 (E_RNA) where: Base-Base interactions energy: -144.066 where: short stacking energy: -66.209 Base-Backbone interact. energy: -0.614 local terms energy: -78.718085 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -7.450 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: 367 Temperature: 1.300000 Total energy: -192.446715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.446715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.446715 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -60.900 Base-Backbone interact. energy: -0.390 local terms energy: -76.285467 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -2.822 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -128.902569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.902569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.902569 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -28.064 Base-Backbone interact. energy: 0.117 local terms energy: -80.456028 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -458.973154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.973154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.973154 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.378 local terms energy: -154.939849 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -447.049114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.049114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.049114 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -130.424 Base-Backbone interact. energy: -1.259 local terms energy: -149.284185 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -454.055924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.055924 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -136.311 Base-Backbone interact. energy: -2.036 local terms energy: -146.320100 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -44.220 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -444.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.906429 (E_RNA) where: Base-Base interactions energy: -289.303 where: short stacking energy: -123.585 Base-Backbone interact. energy: -1.381 local terms energy: -154.222685 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -428.797764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.797764 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -133.941 Base-Backbone interact. energy: 0.455 local terms energy: -133.738006 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -413.370139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.370139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.370139 (E_RNA) where: Base-Base interactions energy: -288.938 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.249 local terms energy: -124.183139 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -352.154555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154555 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.505 local terms energy: -116.932030 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -203.619342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.619342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619342 (E_RNA) where: Base-Base interactions energy: -112.322 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.247 local terms energy: -91.050265 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -6.998 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -183.844475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.844475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.844475 (E_RNA) where: Base-Base interactions energy: -94.724 where: short stacking energy: -52.530 Base-Backbone interact. energy: -1.164 local terms energy: -87.956528 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -127.862529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.862529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.862529 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -33.922 Base-Backbone interact. energy: -0.867 local terms energy: -65.106859 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: 3.039 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -451.758362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.758362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.758362 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.168 local terms energy: -144.268279 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -440.978055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.978055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978055 (E_RNA) where: Base-Base interactions energy: -302.893 where: short stacking energy: -132.513 Base-Backbone interact. energy: -1.071 local terms energy: -137.013441 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -40.311 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -449.974044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.974044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.974044 (E_RNA) where: Base-Base interactions energy: -307.653 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.104 local terms energy: -142.217069 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.255 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -439.507635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.507635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507635 (E_RNA) where: Base-Base interactions energy: -305.561 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.066 local terms energy: -134.012516 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -431.415353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.415353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415353 (E_RNA) where: Base-Base interactions energy: -281.221 where: short stacking energy: -124.470 Base-Backbone interact. energy: -2.308 local terms energy: -147.886695 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -40.330 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -407.705670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.705670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.705670 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.511 local terms energy: -123.726492 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -344.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.844616 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -111.726 Base-Backbone interact. energy: -1.144 local terms energy: -119.642947 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -33.491 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -239.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.109656 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -79.723 Base-Backbone interact. energy: -0.395 local terms energy: -107.015664 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -186.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.136478 (E_RNA) where: Base-Base interactions energy: -99.280 where: short stacking energy: -54.724 Base-Backbone interact. energy: 1.073 local terms energy: -87.929679 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -3.620 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: 369 Temperature: 1.350000 Total energy: -127.042148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.042148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.042148 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -39.687 Base-Backbone interact. energy: 0.407 local terms energy: -83.396271 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -453.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.952708 (E_RNA) where: Base-Base interactions energy: -299.554 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.459 local terms energy: -153.939459 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.305 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -451.738699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.738699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.738699 (E_RNA) where: Base-Base interactions energy: -307.844 where: short stacking energy: -130.048 Base-Backbone interact. energy: -1.965 local terms energy: -141.928869 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -440.462694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.462694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.462694 (E_RNA) where: Base-Base interactions energy: -297.796 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.029 local terms energy: -142.637615 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -420.225543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.225543 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.157 local terms energy: -130.502361 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -35.497 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -415.066850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.066850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.066850 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -128.464 Base-Backbone interact. energy: -0.536 local terms energy: -138.909907 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -417.620666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.620666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.620666 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.837 local terms energy: -139.939114 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.427 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -345.353691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.353691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.353691 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -108.879 Base-Backbone interact. energy: 0.440 local terms energy: -111.932449 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -25.706 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -237.725887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.725887 (E_RNA) where: Base-Base interactions energy: -138.722 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.747 local terms energy: -98.256499 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -14.473 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -135.172268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.172268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.172268 (E_RNA) where: Base-Base interactions energy: -61.095 where: short stacking energy: -33.781 Base-Backbone interact. energy: -1.380 local terms energy: -72.697676 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: 9.236 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -162.412466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.412466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.412466 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.400 local terms energy: -78.450952 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: 1.116 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -456.091913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091913 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.226 local terms energy: -147.850629 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -445.489474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.489474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.489474 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -133.891 Base-Backbone interact. energy: -1.800 local terms energy: -135.937731 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -436.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796717 (E_RNA) where: Base-Base interactions energy: -289.534 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.920 local terms energy: -146.342772 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -434.902459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.902459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.902459 (E_RNA) where: Base-Base interactions energy: -296.172 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.860 local terms energy: -137.869981 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -403.529147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.529147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.529147 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.345 local terms energy: -138.775328 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.617 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -420.327584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.327584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.327584 (E_RNA) where: Base-Base interactions energy: -293.013 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.020 local terms energy: -127.295341 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.994 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -337.923086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.923086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.923086 (E_RNA) where: Base-Base interactions energy: -217.393 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.972 local terms energy: -119.557216 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -26.438 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -212.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.785912 (E_RNA) where: Base-Base interactions energy: -119.340 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.205 local terms energy: -93.241053 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -7.036 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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -161.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.216974 (E_RNA) where: Base-Base interactions energy: -75.376 where: short stacking energy: -42.437 Base-Backbone interact. energy: 1.890 local terms energy: -87.731400 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -117.706142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.706142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.706142 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -31.534 Base-Backbone interact. energy: -0.569 local terms energy: -72.386173 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: 4.519 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: 372 Temperature: 0.900000 Total energy: -473.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260129 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -140.021 Base-Backbone interact. energy: -2.658 local terms energy: -150.371075 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.261 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -453.690376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.690376 (E_RNA) where: Base-Base interactions energy: -302.137 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.491 local terms energy: -151.063094 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -429.155086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.155086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.155086 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -127.363 Base-Backbone interact. energy: -1.103 local terms energy: -133.946613 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -433.556182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.556182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556182 (E_RNA) where: Base-Base interactions energy: -302.677 where: short stacking energy: -136.330 Base-Backbone interact. energy: -1.177 local terms energy: -129.702210 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -41.990 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -411.385484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.385484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.385484 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -123.053 Base-Backbone interact. energy: -0.871 local terms energy: -136.478942 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.177 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -437.040078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.040078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.040078 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.253 local terms energy: -133.834581 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -349.745280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.745280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.745280 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.668 local terms energy: -125.085795 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -233.867172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.867172 (E_RNA) where: Base-Base interactions energy: -137.606 where: short stacking energy: -66.697 Base-Backbone interact. energy: -0.990 local terms energy: -95.271220 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -138.256266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.256266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.256266 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -40.178 Base-Backbone interact. energy: -1.101 local terms energy: -76.754488 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -135.144442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.144442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144442 (E_RNA) where: Base-Base interactions energy: -56.807 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.477 local terms energy: -77.861051 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -464.098742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.098742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098742 (E_RNA) where: Base-Base interactions energy: -315.749 where: short stacking energy: -153.941 Base-Backbone interact. energy: -2.664 local terms energy: -145.685656 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -454.734034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.734034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.734034 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.379 local terms energy: -151.608791 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -45.057 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -442.118433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.118433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118433 (E_RNA) where: Base-Base interactions energy: -302.079 where: short stacking energy: -131.683 Base-Backbone interact. energy: -2.165 local terms energy: -137.873983 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -425.166657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.166657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.166657 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.395 local terms energy: -136.061919 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -38.443 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: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -394.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.864024 (E_RNA) where: Base-Base interactions energy: -261.912 where: short stacking energy: -121.171 Base-Backbone interact. energy: -1.688 local terms energy: -131.263523 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -423.753546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.753546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.753546 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.085 local terms energy: -131.278699 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -42.502 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -356.132054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132054 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.275 local terms energy: -118.188875 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -28.780 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -238.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.392534 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.554 local terms energy: -81.389169 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -12.756 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -162.657069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.657069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.657069 (E_RNA) where: Base-Base interactions energy: -64.703 where: short stacking energy: -61.579 Base-Backbone interact. energy: 0.675 local terms energy: -98.628844 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -17.568 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -139.381190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.381190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.381190 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.507 local terms energy: -88.952448 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -0.466 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: 374 Temperature: 0.900000 Total energy: -467.968539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.968539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968539 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -139.021 Base-Backbone interact. energy: -1.205 local terms energy: -151.625667 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -43.412 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -457.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437523 (E_RNA) where: Base-Base interactions energy: -303.070 where: short stacking energy: -143.600 Base-Backbone interact. energy: -1.667 local terms energy: -152.700761 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.318 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: 374 Temperature: 1.000000 Total energy: -432.410645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.410645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.410645 (E_RNA) where: Base-Base interactions energy: -299.559 where: short stacking energy: -127.806 Base-Backbone interact. energy: -1.012 local terms energy: -131.839469 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -435.024540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024540 (E_RNA) where: Base-Base interactions energy: -297.026 where: short stacking energy: -139.359 Base-Backbone interact. energy: -1.613 local terms energy: -136.385634 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -44.771 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -399.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.329151 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.604 local terms energy: -126.648749 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -30.896 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -413.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.771668 (E_RNA) where: Base-Base interactions energy: -284.122 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.703 local terms energy: -128.946361 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -374.451002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.451002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.451002 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.873 local terms energy: -116.319152 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.963 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -242.643847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.643847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.643847 (E_RNA) where: Base-Base interactions energy: -149.518 where: short stacking energy: -81.523 Base-Backbone interact. energy: 0.249 local terms energy: -93.374597 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -143.091931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.091931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.091931 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.911 local terms energy: -85.321192 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -156.942168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.942168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.942168 (E_RNA) where: Base-Base interactions energy: -64.456 where: short stacking energy: -52.263 Base-Backbone interact. energy: -0.287 local terms energy: -92.199710 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -18.078 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: 375 Temperature: 0.900000 Total energy: -455.243474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243474 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -139.299 Base-Backbone interact. energy: -1.048 local terms energy: -149.035879 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -433.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.156947 (E_RNA) where: Base-Base interactions energy: -296.281 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.352 local terms energy: -136.523902 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -36.098 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: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -446.593646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.593646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593646 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -130.863 Base-Backbone interact. energy: -2.988 local terms energy: -147.458521 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -44.191 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -452.508440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.508440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508440 (E_RNA) where: Base-Base interactions energy: -312.921 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.070 local terms energy: -138.517676 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -42.619 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -417.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637520 (E_RNA) where: Base-Base interactions energy: -284.903 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.346 local terms energy: -132.388347 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.115 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -411.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.347705 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.334 local terms energy: -134.389925 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -353.326141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.326141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.326141 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -111.730 Base-Backbone interact. energy: 0.527 local terms energy: -114.728847 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -32.927 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -233.512106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.512106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.512106 (E_RNA) where: Base-Base interactions energy: -125.572 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.041 local terms energy: -107.899349 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -15.807 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -142.794553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.794553 (E_RNA) where: Base-Base interactions energy: -63.979 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.204 local terms energy: -78.611147 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -137.715807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.715807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.715807 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -47.318 Base-Backbone interact. energy: -0.316 local terms energy: -76.736838 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.011 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -458.224026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.224026 (E_RNA) where: Base-Base interactions energy: -306.047 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.298 local terms energy: -151.878960 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -431.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.865459 (E_RNA) where: Base-Base interactions energy: -291.161 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.379 local terms energy: -140.325617 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.040 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -442.657593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.657593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.657593 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -132.398 Base-Backbone interact. energy: -3.541 local terms energy: -149.345147 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -437.492910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.492910 (E_RNA) where: Base-Base interactions energy: -288.016 where: short stacking energy: -127.195 Base-Backbone interact. energy: -1.486 local terms energy: -147.990853 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -440.071285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.071285 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -141.295 Base-Backbone interact. energy: -1.475 local terms energy: -137.300551 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -41.986 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -403.857050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.857050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.857050 (E_RNA) where: Base-Base interactions energy: -273.835 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.075 local terms energy: -129.947789 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -38.592 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -371.435653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.435653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.435653 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.231 local terms energy: -119.351302 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -38.177 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -249.167107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.167107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.167107 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -76.408 Base-Backbone interact. energy: 0.100 local terms energy: -109.190550 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -134.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.386141 (E_RNA) where: Base-Base interactions energy: -54.660 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.864 local terms energy: -78.862753 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: 0.890 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -132.470938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.470938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.470938 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -57.380 Base-Backbone interact. energy: 1.244 local terms energy: -69.670459 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -465.948886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.948886 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.600 local terms energy: -147.869125 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -45.677 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -450.568069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.568069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568069 (E_RNA) where: Base-Base interactions energy: -306.613 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.487 local terms energy: -143.468855 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -435.543364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.543364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.543364 (E_RNA) where: Base-Base interactions energy: -282.257 where: short stacking energy: -139.444 Base-Backbone interact. energy: -2.448 local terms energy: -150.838603 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -431.022906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.022906 (E_RNA) where: Base-Base interactions energy: -287.023 where: short stacking energy: -124.244 Base-Backbone interact. energy: -1.746 local terms energy: -142.254032 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -441.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072359 (E_RNA) where: Base-Base interactions energy: -294.284 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.567 local terms energy: -146.221615 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -22.644 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: 377 Temperature: 1.150000 Total energy: -410.005078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.005078 (E_RNA) where: Base-Base interactions energy: -292.905 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.199 local terms energy: -116.901394 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.081 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -352.944598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944598 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -113.974 Base-Backbone interact. energy: 1.275 local terms energy: -118.817346 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -221.084840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084840 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.297 local terms energy: -96.842271 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -10.322 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -133.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.547789 (E_RNA) where: Base-Base interactions energy: -41.982 where: short stacking energy: -41.008 Base-Backbone interact. energy: 0.448 local terms energy: -92.014113 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -1.882 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -143.025323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.025323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.025323 (E_RNA) where: Base-Base interactions energy: -50.924 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.460 local terms energy: -91.641256 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -8.097 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: 378 Temperature: 0.900000 Total energy: -464.301902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.301902 (E_RNA) where: Base-Base interactions energy: -310.855 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.693 local terms energy: -152.753843 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.959 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -450.161251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.161251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.161251 (E_RNA) where: Base-Base interactions energy: -304.831 where: short stacking energy: -134.423 Base-Backbone interact. energy: -1.155 local terms energy: -144.175115 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -433.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843571 (E_RNA) where: Base-Base interactions energy: -291.574 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.018 local terms energy: -142.252217 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.999 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -426.481902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.481902 (E_RNA) where: Base-Base interactions energy: -294.567 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.583 local terms energy: -131.331910 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -38.408 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: 378 Temperature: 1.100000 Total energy: -417.161825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161825 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.499 local terms energy: -132.623100 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -397.294013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294013 (E_RNA) where: Base-Base interactions energy: -280.220 where: short stacking energy: -119.900 Base-Backbone interact. energy: -1.061 local terms energy: -116.013032 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -352.493503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.493503 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -112.284 Base-Backbone interact. energy: 0.049 local terms energy: -112.977513 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -32.063 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -214.408266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.408266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.408266 (E_RNA) where: Base-Base interactions energy: -113.077 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.513 local terms energy: -100.818269 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -11.773 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -144.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.486896 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.281 local terms energy: -71.382850 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: 2.682 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.282723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.282723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.282723 (E_RNA) where: Base-Base interactions energy: -46.772 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.904 local terms energy: -78.606632 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: 5.762 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -457.470004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470004 (E_RNA) where: Base-Base interactions energy: -310.023 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.319 local terms energy: -147.127694 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -443.849229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.849229 (E_RNA) where: Base-Base interactions energy: -299.006 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.737 local terms energy: -144.106942 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.825 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -437.908661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.908661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.908661 (E_RNA) where: Base-Base interactions energy: -289.374 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.558 local terms energy: -147.977020 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -46.759 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -426.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.523167 (E_RNA) where: Base-Base interactions energy: -291.234 where: short stacking energy: -119.731 Base-Backbone interact. energy: -1.929 local terms energy: -133.360125 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -36.903 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -433.118559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.118559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.118559 (E_RNA) where: Base-Base interactions energy: -288.865 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.018 local terms energy: -144.235632 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -41.960 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -399.263671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.263671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.263671 (E_RNA) where: Base-Base interactions energy: -268.187 where: short stacking energy: -125.520 Base-Backbone interact. energy: -1.034 local terms energy: -130.042950 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.239 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -364.451022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.451022 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.157 local terms energy: -125.727107 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -220.056286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056286 (E_RNA) where: Base-Base interactions energy: -143.766 where: short stacking energy: -66.963 Base-Backbone interact. energy: -1.081 local terms energy: -75.209465 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -133.229556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.229556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.229556 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.816 local terms energy: -80.397055 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 1.320 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -142.608446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.608446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.608446 (E_RNA) where: Base-Base interactions energy: -61.721 where: short stacking energy: -40.459 Base-Backbone interact. energy: 0.565 local terms energy: -81.451796 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -456.473724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.473724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.473724 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.713 local terms energy: -150.456061 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.586 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -444.847332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.847332 (E_RNA) where: Base-Base interactions energy: -305.137 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.168 local terms energy: -139.542917 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -449.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.152929 (E_RNA) where: Base-Base interactions energy: -296.005 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.284 local terms energy: -152.863847 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.317 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: 380 Temperature: 1.050000 Total energy: -415.053194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.053194 (E_RNA) where: Base-Base interactions energy: -277.637 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.042 local terms energy: -137.374059 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -419.902320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.902320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.902320 (E_RNA) where: Base-Base interactions energy: -281.821 where: short stacking energy: -122.784 Base-Backbone interact. energy: -1.835 local terms energy: -136.245954 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -42.210 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -405.900792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.900792 (E_RNA) where: Base-Base interactions energy: -275.477 where: short stacking energy: -124.748 Base-Backbone interact. energy: -1.091 local terms energy: -129.332434 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.502 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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -340.244892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.244892 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.551 local terms energy: -110.636886 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.914 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -239.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128145 (E_RNA) where: Base-Base interactions energy: -126.836 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.062 local terms energy: -112.229739 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -141.976117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.976117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.976117 (E_RNA) where: Base-Base interactions energy: -56.817 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.911 local terms energy: -84.248069 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -0.388 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -143.187623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.187623 (E_RNA) where: Base-Base interactions energy: -51.409 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.403 local terms energy: -91.375243 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.291 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -466.518735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518735 (E_RNA) where: Base-Base interactions energy: -313.864 where: short stacking energy: -147.722 Base-Backbone interact. energy: -2.518 local terms energy: -150.136583 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.812 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: 381 Temperature: 0.950000 Total energy: -471.088716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.088716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.088716 (E_RNA) where: Base-Base interactions energy: -314.980 where: short stacking energy: -141.995 Base-Backbone interact. energy: -1.905 local terms energy: -154.204144 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.921 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -445.711610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.711610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.711610 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -134.843 Base-Backbone interact. energy: -1.759 local terms energy: -145.190437 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -42.730 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -411.027365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.027365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.027365 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -135.851 Base-Backbone interact. energy: 0.040 local terms energy: -127.799649 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -41.618 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -418.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.120737 (E_RNA) where: Base-Base interactions energy: -282.988 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.070 local terms energy: -135.062298 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.355 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -411.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.735134 (E_RNA) where: Base-Base interactions energy: -271.663 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.950 local terms energy: -139.122444 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -338.026458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026458 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.635 local terms energy: -132.469735 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -29.168 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -212.634319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634319 (E_RNA) where: Base-Base interactions energy: -112.074 where: short stacking energy: -60.178 Base-Backbone interact. energy: 0.265 local terms energy: -100.825080 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -12.178 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: 381 Temperature: 1.300000 Total energy: -145.266972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.266972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.266972 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -46.759 Base-Backbone interact. energy: -0.291 local terms energy: -83.552445 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: 2.347 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -126.592077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.592077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.592077 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -25.060 Base-Backbone interact. energy: -0.601 local terms energy: -73.699119 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -470.799971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799971 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.276 local terms energy: -147.231635 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.657 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: 382 Temperature: 0.950000 Total energy: -454.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.926323 (E_RNA) where: Base-Base interactions energy: -307.120 where: short stacking energy: -147.133 Base-Backbone interact. energy: -1.901 local terms energy: -145.904629 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -42.608 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -425.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.635741 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.549 local terms energy: -146.153110 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -434.521847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.521847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.521847 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -131.613 Base-Backbone interact. energy: -1.790 local terms energy: -143.835131 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.322 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -414.368991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.368991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.368991 (E_RNA) where: Base-Base interactions energy: -284.338 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.359 local terms energy: -129.671718 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -39.451 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: 382 Temperature: 1.150000 Total energy: -427.118694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.118694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.118694 (E_RNA) where: Base-Base interactions energy: -294.774 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.217 local terms energy: -132.127604 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -341.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.527982 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -110.010 Base-Backbone interact. energy: 2.730 local terms energy: -114.532088 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -224.097745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.097745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.097745 (E_RNA) where: Base-Base interactions energy: -126.069 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.307 local terms energy: -97.722513 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -148.365801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.365801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.365801 (E_RNA) where: Base-Base interactions energy: -52.593 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.997 local terms energy: -94.775780 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -126.580137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.580137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.580137 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -39.290 Base-Backbone interact. energy: -1.361 local terms energy: -77.604750 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -462.896346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.896346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896346 (E_RNA) where: Base-Base interactions energy: -312.794 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.892 local terms energy: -149.210215 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -434.598352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.598352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.598352 (E_RNA) where: Base-Base interactions energy: -289.581 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.373 local terms energy: -144.644899 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.930 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -432.988467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.988467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.988467 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -128.025 Base-Backbone interact. energy: -2.207 local terms energy: -135.128199 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -426.511304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.511304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.511304 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.184 local terms energy: -132.188146 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.347 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -428.704502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.704502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.704502 (E_RNA) where: Base-Base interactions energy: -286.784 where: short stacking energy: -130.132 Base-Backbone interact. energy: -1.198 local terms energy: -140.722931 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -42.961 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -416.926879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.926879 (E_RNA) where: Base-Base interactions energy: -274.991 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.891 local terms energy: -141.045062 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -38.395 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -340.978276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.978276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.978276 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.638 local terms energy: -112.943408 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -238.407445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.407445 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.364 local terms energy: -110.949576 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -18.312 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -129.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136131 (E_RNA) where: Base-Base interactions energy: -36.643 where: short stacking energy: -29.007 Base-Backbone interact. energy: -0.029 local terms energy: -92.464884 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -13.724 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -136.818346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.818346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.818346 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.927 local terms energy: -85.508806 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -456.346586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.346586 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.507 local terms energy: -139.953795 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -43.247 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -434.288310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288310 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.210 local terms energy: -144.705769 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.452 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -440.364494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.364494 (E_RNA) where: Base-Base interactions energy: -293.072 where: short stacking energy: -141.480 Base-Backbone interact. energy: -0.896 local terms energy: -146.396350 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -419.465340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.465340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.465340 (E_RNA) where: Base-Base interactions energy: -278.244 where: short stacking energy: -124.753 Base-Backbone interact. energy: -2.917 local terms energy: -138.304427 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -422.460377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.460377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.460377 (E_RNA) where: Base-Base interactions energy: -288.253 where: short stacking energy: -135.392 Base-Backbone interact. energy: -1.478 local terms energy: -132.729667 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -42.025 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -393.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.420715 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.485 local terms energy: -118.693195 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -348.520630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520630 (E_RNA) where: Base-Base interactions energy: -235.882 where: short stacking energy: -111.864 Base-Backbone interact. energy: 0.343 local terms energy: -112.981242 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -30.894 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -222.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647178 (E_RNA) where: Base-Base interactions energy: -116.422 where: short stacking energy: -64.715 Base-Backbone interact. energy: -0.708 local terms energy: -105.516975 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -8.797 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -142.481159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.481159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.481159 (E_RNA) where: Base-Base interactions energy: -56.926 where: short stacking energy: -48.486 Base-Backbone interact. energy: -0.219 local terms energy: -85.336857 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -134.091199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.091199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.091199 (E_RNA) where: Base-Base interactions energy: -53.384 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.495 local terms energy: -80.211619 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -18.739 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -458.891660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891660 (E_RNA) where: Base-Base interactions energy: -311.121 where: short stacking energy: -139.772 Base-Backbone interact. energy: -1.824 local terms energy: -145.946113 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -43.459 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -455.835661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835661 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -139.582 Base-Backbone interact. energy: -1.638 local terms energy: -148.364100 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -43.280 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -444.459355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.459355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.459355 (E_RNA) where: Base-Base interactions energy: -300.030 where: short stacking energy: -131.924 Base-Backbone interact. energy: -1.308 local terms energy: -143.121559 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -42.631 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -442.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.885769 (E_RNA) where: Base-Base interactions energy: -301.374 where: short stacking energy: -140.825 Base-Backbone interact. energy: 0.002 local terms energy: -141.513789 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -42.689 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -421.138667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.138667 (E_RNA) where: Base-Base interactions energy: -283.707 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.783 local terms energy: -136.648408 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.016 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -354.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.852271 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.807 local terms energy: -126.492288 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.779 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -380.391853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.391853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.391853 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -112.175 Base-Backbone interact. energy: 2.814 local terms energy: -132.130967 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -34.110 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -224.096375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.096375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.096375 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.233 local terms energy: -91.160385 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -141.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.747573 (E_RNA) where: Base-Base interactions energy: -66.429 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.344 local terms energy: -74.974599 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: 3.380 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -126.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.715859 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.466 local terms energy: -79.902531 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -459.774890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.774890 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -143.468 Base-Backbone interact. energy: -1.567 local terms energy: -149.956376 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -450.080265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080265 (E_RNA) where: Base-Base interactions energy: -303.139 where: short stacking energy: -133.949 Base-Backbone interact. energy: -2.362 local terms energy: -144.579135 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -458.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643086 (E_RNA) where: Base-Base interactions energy: -306.342 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.665 local terms energy: -151.635692 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -434.341086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.341086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.341086 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -131.948 Base-Backbone interact. energy: -2.655 local terms energy: -133.201107 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.073 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -427.125319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.125319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.125319 (E_RNA) where: Base-Base interactions energy: -287.865 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.376 local terms energy: -138.884103 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.987 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -375.293155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293155 (E_RNA) where: Base-Base interactions energy: -245.254 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.658 local terms energy: -129.381726 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -32.471 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -397.950946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.950946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.950946 (E_RNA) where: Base-Base interactions energy: -272.881 where: short stacking energy: -113.995 Base-Backbone interact. energy: -1.444 local terms energy: -123.625332 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -34.595 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -201.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451813 (E_RNA) where: Base-Base interactions energy: -109.572 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.684 local terms energy: -91.196325 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -7.052 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -140.024219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024219 (E_RNA) where: Base-Base interactions energy: -59.706 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.560 local terms energy: -79.757803 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -3.842 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: 386 Temperature: 1.350000 Total energy: -137.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.365167 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.131 local terms energy: -91.679792 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -3.412 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -458.723455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.723455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.723455 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.552 local terms energy: -146.305427 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -44.590 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -457.272532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272532 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -144.537 Base-Backbone interact. energy: -1.318 local terms energy: -146.304413 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.617 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -445.635778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.635778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635778 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.711 local terms energy: -143.851670 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -431.133879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.133879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.133879 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.012 local terms energy: -145.671517 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.014 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -420.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426271 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.622 local terms energy: -129.383814 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.025 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -399.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.959738 (E_RNA) where: Base-Base interactions energy: -273.116 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.004 local terms energy: -126.839648 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.830 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -352.002422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.002422 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.565 local terms energy: -120.232469 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -33.761 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -211.121110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121110 (E_RNA) where: Base-Base interactions energy: -121.757 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.908 local terms energy: -88.456674 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -146.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.144662 (E_RNA) where: Base-Base interactions energy: -55.775 where: short stacking energy: -54.421 Base-Backbone interact. energy: 0.665 local terms energy: -91.034306 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -1.277 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -137.746675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.746675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.746675 (E_RNA) where: Base-Base interactions energy: -74.784 where: short stacking energy: -58.769 Base-Backbone interact. energy: 0.308 local terms energy: -63.270554 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -461.559397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.559397 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.322 local terms energy: -144.473370 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.597 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -452.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192007 (E_RNA) where: Base-Base interactions energy: -305.720 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.866 local terms energy: -145.605355 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -44.846 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: 388 Temperature: 1.000000 Total energy: -435.122721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.122721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.122721 (E_RNA) where: Base-Base interactions energy: -288.664 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.023 local terms energy: -146.435590 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -39.667 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: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -433.780275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.780275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780275 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.197 local terms energy: -137.980777 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -41.690 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -414.310007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.310007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.310007 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.678 local terms energy: -129.466463 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -414.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.805767 (E_RNA) where: Base-Base interactions energy: -294.141 where: short stacking energy: -123.390 Base-Backbone interact. energy: 0.390 local terms energy: -121.055449 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -38.387 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -361.604094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.604094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604094 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.438 local terms energy: -118.962404 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -223.508696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.508696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.508696 (E_RNA) where: Base-Base interactions energy: -121.646 where: short stacking energy: -69.446 Base-Backbone interact. energy: -1.246 local terms energy: -100.616416 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -16.048 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: 388 Temperature: 1.300000 Total energy: -156.640157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.640157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.640157 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.016 local terms energy: -80.878730 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -2.727 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -137.057368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.057368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.057368 (E_RNA) where: Base-Base interactions energy: -58.674 where: short stacking energy: -44.027 Base-Backbone interact. energy: 0.248 local terms energy: -78.632054 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -460.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329733 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -142.673 Base-Backbone interact. energy: -2.113 local terms energy: -147.391794 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -464.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.893039 (E_RNA) where: Base-Base interactions energy: -308.869 where: short stacking energy: -142.328 Base-Backbone interact. energy: -1.172 local terms energy: -154.851411 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -431.078709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078709 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.370 local terms energy: -136.251270 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -40.785 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -420.805818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.805818 (E_RNA) where: Base-Base interactions energy: -291.005 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.736 local terms energy: -129.064491 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -36.845 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -421.620539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.620539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.620539 (E_RNA) where: Base-Base interactions energy: -280.241 where: short stacking energy: -124.051 Base-Backbone interact. energy: -1.225 local terms energy: -140.155007 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -394.383782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.383782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383782 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -120.608 Base-Backbone interact. energy: -1.717 local terms energy: -133.183971 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -390.302650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.302650 (E_RNA) where: Base-Base interactions energy: -255.082 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.037 local terms energy: -135.183897 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.572 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -157.817377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.817377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.817377 (E_RNA) where: Base-Base interactions energy: -77.091 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.529 local terms energy: -80.196607 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: 3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -220.416164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.416164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.416164 (E_RNA) where: Base-Base interactions energy: -120.199 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.926 local terms energy: -99.291370 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -16.654 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -134.047637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.047637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.047637 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -45.762 Base-Backbone interact. energy: 0.224 local terms energy: -81.193254 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -4.809 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -474.113907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.113907 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -143.991 Base-Backbone interact. energy: -2.936 local terms energy: -151.534494 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.452 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -450.341519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341519 (E_RNA) where: Base-Base interactions energy: -306.532 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.005 local terms energy: -143.803916 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.583 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -438.056890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.056890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056890 (E_RNA) where: Base-Base interactions energy: -300.057 where: short stacking energy: -132.647 Base-Backbone interact. energy: -2.606 local terms energy: -135.394323 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -426.563180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.563180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563180 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.556 local terms energy: -130.592724 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -38.387 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: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -414.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556062 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.513 local terms energy: -138.453493 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -411.659774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.659774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.659774 (E_RNA) where: Base-Base interactions energy: -283.984 where: short stacking energy: -122.311 Base-Backbone interact. energy: -1.128 local terms energy: -126.547902 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -35.787 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -354.321351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.321351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321351 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.076 local terms energy: -119.813026 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -30.450 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -153.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.681173 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.379 local terms energy: -96.179934 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -1.371 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -210.565561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.565561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.565561 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -77.197 Base-Backbone interact. energy: 3.785 local terms energy: -89.419983 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -3.997 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -118.615880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.615880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.615880 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.751 local terms energy: -76.113638 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -10.680 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -450.340903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.340903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.340903 (E_RNA) where: Base-Base interactions energy: -305.538 where: short stacking energy: -143.774 Base-Backbone interact. energy: 1.389 local terms energy: -146.191604 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.787 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -448.009573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.009573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.009573 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -133.141 Base-Backbone interact. energy: -1.532 local terms energy: -141.518506 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -435.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.266985 (E_RNA) where: Base-Base interactions energy: -292.739 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.788 local terms energy: -141.740165 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -419.027724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.027724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027724 (E_RNA) where: Base-Base interactions energy: -285.484 where: short stacking energy: -130.464 Base-Backbone interact. energy: -1.087 local terms energy: -132.456763 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -428.091708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.091708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.091708 (E_RNA) where: Base-Base interactions energy: -286.863 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.847 local terms energy: -140.381706 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -417.933850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.933850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.933850 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.307 local terms energy: -126.944519 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.379 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -366.791179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.791179 (E_RNA) where: Base-Base interactions energy: -242.698 where: short stacking energy: -125.764 Base-Backbone interact. energy: -1.005 local terms energy: -123.088268 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -34.769 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -213.111624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.111624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.111624 (E_RNA) where: Base-Base interactions energy: -111.982 where: short stacking energy: -74.937 Base-Backbone interact. energy: -0.351 local terms energy: -100.778617 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -8.947 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -142.159116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.159116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.159116 (E_RNA) where: Base-Base interactions energy: -52.416 where: short stacking energy: -39.356 Base-Backbone interact. energy: -1.450 local terms energy: -88.293447 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -6.526 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: 391 Temperature: 1.350000 Total energy: -142.164792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.164792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.164792 (E_RNA) where: Base-Base interactions energy: -55.477 where: short stacking energy: -49.922 Base-Backbone interact. energy: 0.272 local terms energy: -86.960076 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.079 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -452.017279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.017279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017279 (E_RNA) where: Base-Base interactions energy: -297.341 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.599 local terms energy: -154.076686 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -42.541 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -442.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411490 (E_RNA) where: Base-Base interactions energy: -306.913 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.637 local terms energy: -134.861275 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -437.586399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586399 (E_RNA) where: Base-Base interactions energy: -295.442 where: short stacking energy: -133.085 Base-Backbone interact. energy: -3.190 local terms energy: -138.954180 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -437.374304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.374304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.374304 (E_RNA) where: Base-Base interactions energy: -297.101 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.886 local terms energy: -139.387594 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -405.094767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.094767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.094767 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.868 local terms energy: -137.267830 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -426.993936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993936 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.380 local terms energy: -133.814635 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -38.331 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -343.677459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.677459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.677459 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.019 local terms energy: -120.466589 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -28.086 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -229.970809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.970809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.970809 (E_RNA) where: Base-Base interactions energy: -123.739 where: short stacking energy: -62.543 Base-Backbone interact. energy: -1.932 local terms energy: -104.300186 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -139.074999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.074999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.074999 (E_RNA) where: Base-Base interactions energy: -56.989 where: short stacking energy: -46.206 Base-Backbone interact. energy: 0.146 local terms energy: -82.231769 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -5.916 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: 392 Temperature: 1.350000 Total energy: -131.066065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.066065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.066065 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -40.299 Base-Backbone interact. energy: 0.392 local terms energy: -77.631590 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -468.290018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.290018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290018 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.501 local terms energy: -157.429365 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -46.721 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -451.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551669 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -136.787 Base-Backbone interact. energy: -1.935 local terms energy: -139.117902 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -445.529876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.529876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.529876 (E_RNA) where: Base-Base interactions energy: -302.578 where: short stacking energy: -138.261 Base-Backbone interact. energy: -1.292 local terms energy: -141.660072 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.196 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -431.357765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.357765 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.129 local terms energy: -131.370870 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.063 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -396.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380999 (E_RNA) where: Base-Base interactions energy: -271.753 where: short stacking energy: -119.140 Base-Backbone interact. energy: -1.640 local terms energy: -122.987560 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -381.357040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.357040 (E_RNA) where: Base-Base interactions energy: -258.376 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.625 local terms energy: -122.356122 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.313 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -353.901072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.901072 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -120.477 Base-Backbone interact. energy: -1.999 local terms energy: -119.678072 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -29.937 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: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -228.716269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.716269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.716269 (E_RNA) where: Base-Base interactions energy: -130.031 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.518 local terms energy: -98.166755 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -14.734 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -143.433538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.433538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.433538 (E_RNA) where: Base-Base interactions energy: -56.724 where: short stacking energy: -50.488 Base-Backbone interact. energy: 0.248 local terms energy: -86.958281 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -130.730039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.730039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.730039 (E_RNA) where: Base-Base interactions energy: -46.955 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.089 local terms energy: -83.685459 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -452.732485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.732485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732485 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.905 local terms energy: -147.158084 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -43.859 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -455.212505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212505 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -140.089 Base-Backbone interact. energy: -1.278 local terms energy: -145.133557 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -451.289860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.289860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.289860 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -144.055 Base-Backbone interact. energy: -2.031 local terms energy: -145.157612 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -44.513 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -437.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.505153 (E_RNA) where: Base-Base interactions energy: -295.982 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.678 local terms energy: -140.845215 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -42.764 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -414.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978624 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -121.369 Base-Backbone interact. energy: -0.600 local terms energy: -138.286032 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.711 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -370.803419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.803419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.803419 (E_RNA) where: Base-Base interactions energy: -248.345 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.398 local terms energy: -122.060394 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -348.396699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396699 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.545 local terms energy: -123.806115 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -235.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.755980 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.096 local terms energy: -95.636957 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -10.918 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -155.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.931058 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -44.223 Base-Backbone interact. energy: -0.430 local terms energy: -88.754988 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -127.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.501607 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -32.293 Base-Backbone interact. energy: 0.487 local terms energy: -87.695577 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 5.122 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -456.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143381 (E_RNA) where: Base-Base interactions energy: -303.771 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.410 local terms energy: -151.961827 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -448.004620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004620 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -133.938 Base-Backbone interact. energy: -1.086 local terms energy: -149.899489 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.134 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -444.316182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.316182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.316182 (E_RNA) where: Base-Base interactions energy: -303.501 where: short stacking energy: -141.558 Base-Backbone interact. energy: -2.554 local terms energy: -138.261579 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -432.465918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.465918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.465918 (E_RNA) where: Base-Base interactions energy: -296.456 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.560 local terms energy: -135.449902 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -393.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617608 (E_RNA) where: Base-Base interactions energy: -263.103 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.320 local terms energy: -130.194863 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -353.913987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.913987 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -114.520 Base-Backbone interact. energy: 2.145 local terms energy: -126.228227 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -32.692 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -369.598749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.598749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.598749 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -113.659 Base-Backbone interact. energy: -1.127 local terms energy: -127.003972 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -229.032302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.032302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.032302 (E_RNA) where: Base-Base interactions energy: -142.048 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.124 local terms energy: -86.860183 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -123.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.387976 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -39.303 Base-Backbone interact. energy: -0.675 local terms energy: -74.368478 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -126.428500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.428500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.428500 (E_RNA) where: Base-Base interactions energy: -62.560 where: short stacking energy: -34.046 Base-Backbone interact. energy: -1.102 local terms energy: -62.766737 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -455.397845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.397845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.397845 (E_RNA) where: Base-Base interactions energy: -308.568 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.918 local terms energy: -145.911627 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.457 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -448.236955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.236955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.236955 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -147.126 Base-Backbone interact. energy: -2.251 local terms energy: -151.150849 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -44.476 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: 396 Temperature: 1.000000 Total energy: -440.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.580068 (E_RNA) where: Base-Base interactions energy: -295.160 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.819 local terms energy: -144.601073 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -40.622 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -442.000711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.000711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000711 (E_RNA) where: Base-Base interactions energy: -298.546 where: short stacking energy: -129.214 Base-Backbone interact. energy: -3.112 local terms energy: -140.341995 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -45.038 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -391.017608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.017608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017608 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -113.482 Base-Backbone interact. energy: 1.295 local terms energy: -137.524808 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -355.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258810 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -111.117 Base-Backbone interact. energy: 0.442 local terms energy: -123.120921 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.307 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -374.503388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.503388 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.005 local terms energy: -125.287196 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.855 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -240.005404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.005404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.005404 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -87.599 Base-Backbone interact. energy: 0.826 local terms energy: -91.595590 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -186.007288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.007288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.007288 (E_RNA) where: Base-Base interactions energy: -95.808 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.561 local terms energy: -89.638441 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -8.597 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -136.182922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.182922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.182922 (E_RNA) where: Base-Base interactions energy: -63.783 where: short stacking energy: -36.588 Base-Backbone interact. energy: 1.444 local terms energy: -73.844307 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.146 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -448.393147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.393147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.393147 (E_RNA) where: Base-Base interactions energy: -297.781 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.093 local terms energy: -150.519762 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -450.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.518469 (E_RNA) where: Base-Base interactions energy: -301.408 where: short stacking energy: -146.259 Base-Backbone interact. energy: -1.490 local terms energy: -147.621035 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -445.879179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.879179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879179 (E_RNA) where: Base-Base interactions energy: -306.774 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.623 local terms energy: -138.482166 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -40.153 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -441.108741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.108741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.108741 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.005 local terms energy: -139.672831 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -43.589 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -389.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.744080 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -128.544 Base-Backbone interact. energy: -2.049 local terms energy: -130.668064 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.813 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -387.002506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002506 (E_RNA) where: Base-Base interactions energy: -263.965 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.748 local terms energy: -122.289266 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -331.575919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.575919 (E_RNA) where: Base-Base interactions energy: -213.370 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.866 local terms energy: -117.339773 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -187.211592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.211592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.211592 (E_RNA) where: Base-Base interactions energy: -89.145 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.802 local terms energy: -97.264669 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -5.642 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -204.273120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.273120 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -72.322 Base-Backbone interact. energy: 2.620 local terms energy: -87.063462 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -15.827 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -127.689209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.689209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.689209 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.419 local terms energy: -87.960637 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -464.440785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.440785 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.703 local terms energy: -151.777553 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -45.030 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -453.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.059245 (E_RNA) where: Base-Base interactions energy: -306.879 where: short stacking energy: -140.186 Base-Backbone interact. energy: -1.125 local terms energy: -145.055031 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -454.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.071836 (E_RNA) where: Base-Base interactions energy: -308.931 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.488 local terms energy: -144.653395 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.883 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -435.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902012 (E_RNA) where: Base-Base interactions energy: -286.282 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.530 local terms energy: -149.090574 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -404.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.842422 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.611 local terms energy: -145.525049 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -43.760 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -387.295512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.295512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.295512 (E_RNA) where: Base-Base interactions energy: -266.447 where: short stacking energy: -119.035 Base-Backbone interact. energy: 1.720 local terms energy: -122.568595 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -366.619758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619758 (E_RNA) where: Base-Base interactions energy: -246.385 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.111 local terms energy: -120.123935 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -28.841 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -153.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.572450 (E_RNA) where: Base-Base interactions energy: -57.196 where: short stacking energy: -52.154 Base-Backbone interact. energy: -1.574 local terms energy: -94.802127 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -3.807 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -219.034956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.034956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.034956 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -60.459 Base-Backbone interact. energy: -1.700 local terms energy: -79.477195 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -4.860 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -122.854347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.854347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.854347 (E_RNA) where: Base-Base interactions energy: -46.530 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.936 local terms energy: -75.388030 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -464.124979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.124979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.124979 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -134.064 Base-Backbone interact. energy: -1.970 local terms energy: -154.454470 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -461.473776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.473776 (E_RNA) where: Base-Base interactions energy: -311.160 where: short stacking energy: -145.757 Base-Backbone interact. energy: -1.952 local terms energy: -148.361983 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -45.431 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -444.531286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.531286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531286 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -133.053 Base-Backbone interact. energy: -1.304 local terms energy: -146.741986 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -43.022 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -433.359869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.359869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359869 (E_RNA) where: Base-Base interactions energy: -303.900 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.304 local terms energy: -129.155980 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -382.555405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555405 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.597 local terms energy: -139.219681 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -32.393 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: 399 Temperature: 1.150000 Total energy: -404.383808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.383808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383808 (E_RNA) where: Base-Base interactions energy: -276.651 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.643 local terms energy: -127.089670 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.595 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -345.351047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.351047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.351047 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.167 local terms energy: -111.338798 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -221.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.118294 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -62.879 Base-Backbone interact. energy: -0.751 local terms energy: -88.044527 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -7.277 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -158.960650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.960650 (E_RNA) where: Base-Base interactions energy: -57.095 where: short stacking energy: -54.726 Base-Backbone interact. energy: -1.678 local terms energy: -100.186843 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -11.245 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: 399 Temperature: 1.350000 Total energy: -147.083251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.083251 (E_RNA) where: Base-Base interactions energy: -74.562 where: short stacking energy: -45.681 Base-Backbone interact. energy: 0.873 local terms energy: -73.394197 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -468.489755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489755 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -147.292 Base-Backbone interact. energy: -1.895 local terms energy: -154.295508 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -45.516 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -439.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.560211 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.052 local terms energy: -133.134655 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -453.335952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.335952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.335952 (E_RNA) where: Base-Base interactions energy: -304.662 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.169 local terms energy: -148.504766 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -44.232 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -441.630821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.630821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.630821 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -136.388 Base-Backbone interact. energy: -0.020 local terms energy: -143.979095 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -42.389 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -401.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.635031 (E_RNA) where: Base-Base interactions energy: -268.269 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.174 local terms energy: -133.191576 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -362.464559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464559 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -119.082 Base-Backbone interact. energy: -2.489 local terms energy: -116.645036 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -34.026 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -352.135286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135286 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -111.581 Base-Backbone interact. energy: -1.759 local terms energy: -125.861872 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -24.921 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -219.655866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.655866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.655866 (E_RNA) where: Base-Base interactions energy: -125.835 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.191 local terms energy: -93.629501 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -139.204963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.204963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.204963 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -44.065 Base-Backbone interact. energy: -1.299 local terms energy: -84.390712 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -149.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.334012 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -47.386 Base-Backbone interact. energy: -1.087 local terms energy: -77.343821 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -464.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.200323 (E_RNA) where: Base-Base interactions energy: -313.037 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.194 local terms energy: -150.969583 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -43.595 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -449.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.584822 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -138.798 Base-Backbone interact. energy: -1.116 local terms energy: -140.423040 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.884 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -456.103819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.103819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.103819 (E_RNA) where: Base-Base interactions energy: -306.036 where: short stacking energy: -143.623 Base-Backbone interact. energy: 1.091 local terms energy: -151.158716 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -433.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.011668 (E_RNA) where: Base-Base interactions energy: -290.372 where: short stacking energy: -131.227 Base-Backbone interact. energy: -1.227 local terms energy: -141.412735 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -395.208931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208931 (E_RNA) where: Base-Base interactions energy: -268.395 where: short stacking energy: -117.506 Base-Backbone interact. energy: -1.040 local terms energy: -125.773579 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -34.711 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -339.947877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.947877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.947877 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.456 local terms energy: -125.590071 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -32.196 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -343.133115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.133115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.133115 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -112.105 Base-Backbone interact. energy: 0.279 local terms energy: -113.618213 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -28.908 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -204.868985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868985 (E_RNA) where: Base-Base interactions energy: -134.093 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.728 local terms energy: -70.047876 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: 5.967 tors. eta vs tors. theta energy: -11.590 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: 401 Temperature: 1.300000 Total energy: -139.655204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.655204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.655204 (E_RNA) where: Base-Base interactions energy: -63.562 where: short stacking energy: -44.014 Base-Backbone interact. energy: 0.167 local terms energy: -76.260014 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -165.626096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.626096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.626096 (E_RNA) where: Base-Base interactions energy: -82.659 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.568 local terms energy: -82.398853 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -461.370139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.370139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.370139 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.099 local terms energy: -152.701013 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -45.439 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -438.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741640 (E_RNA) where: Base-Base interactions energy: -291.136 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.584 local terms energy: -147.021666 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -429.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.970331 (E_RNA) where: Base-Base interactions energy: -295.619 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.574 local terms energy: -133.777160 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -38.982 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -435.034729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.034729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.034729 (E_RNA) where: Base-Base interactions energy: -291.101 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.353 local terms energy: -142.581023 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -410.503792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.503792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503792 (E_RNA) where: Base-Base interactions energy: -286.093 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.529 local terms energy: -123.881644 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.072 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -356.895202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.895202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.895202 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.140 local terms energy: -125.040150 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -28.401 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -335.750911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.750911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.750911 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -104.113 Base-Backbone interact. energy: 0.719 local terms energy: -114.509990 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -28.012 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -213.008085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.008085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.008085 (E_RNA) where: Base-Base interactions energy: -111.024 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.621 local terms energy: -101.363029 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -155.673841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.673841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.673841 (E_RNA) where: Base-Base interactions energy: -67.572 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.064 local terms energy: -88.038456 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -140.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.067081 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -43.902 Base-Backbone interact. energy: 0.115 local terms energy: -96.189103 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.861 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -462.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840010 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -149.553 Base-Backbone interact. energy: -2.044 local terms energy: -146.479593 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -446.220321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.220321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220321 (E_RNA) where: Base-Base interactions energy: -307.514 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.945 local terms energy: -137.761842 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -418.803172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.803172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803172 (E_RNA) where: Base-Base interactions energy: -293.079 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.993 local terms energy: -124.730771 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -421.145831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.145831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.145831 (E_RNA) where: Base-Base interactions energy: -284.433 where: short stacking energy: -125.644 Base-Backbone interact. energy: -1.032 local terms energy: -135.680701 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -420.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536514 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.553 local terms energy: -148.788904 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -384.982590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.982590 (E_RNA) where: Base-Base interactions energy: -248.655 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.751 local terms energy: -135.577251 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -334.491881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.491881 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.089 local terms energy: -115.960957 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -249.281340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.281340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.281340 (E_RNA) where: Base-Base interactions energy: -136.834 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.347 local terms energy: -112.100651 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -145.325953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.325953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.325953 (E_RNA) where: Base-Base interactions energy: -57.385 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.019 local terms energy: -87.922311 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -4.026 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -133.164663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.164663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.164663 (E_RNA) where: Base-Base interactions energy: -46.986 where: short stacking energy: -46.046 Base-Backbone interact. energy: 0.392 local terms energy: -86.571183 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -467.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551515 (E_RNA) where: Base-Base interactions energy: -308.079 where: short stacking energy: -142.218 Base-Backbone interact. energy: -2.000 local terms energy: -157.471735 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -44.225 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -456.104042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.104042 (E_RNA) where: Base-Base interactions energy: -309.189 where: short stacking energy: -143.096 Base-Backbone interact. energy: -1.146 local terms energy: -145.769326 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.737 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -435.992092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992092 (E_RNA) where: Base-Base interactions energy: -295.265 where: short stacking energy: -127.620 Base-Backbone interact. energy: -2.038 local terms energy: -138.689830 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.974 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -441.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.001724 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.008 local terms energy: -134.033281 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -394.905978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.905978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.905978 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.568 local terms energy: -136.870993 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -412.720606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.720606 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -129.145 Base-Backbone interact. energy: -2.286 local terms energy: -124.720971 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -351.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.309188 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.251 local terms energy: -123.370083 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -28.564 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -227.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557539 (E_RNA) where: Base-Base interactions energy: -139.802 where: short stacking energy: -80.024 Base-Backbone interact. energy: 2.466 local terms energy: -90.221457 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -11.909 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -154.439567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.439567 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.775 local terms energy: -90.550630 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -159.416849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.416849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.416849 (E_RNA) where: Base-Base interactions energy: -75.151 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.181 local terms energy: -84.085025 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -15.181 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -458.930209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930209 (E_RNA) where: Base-Base interactions energy: -308.467 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.673 local terms energy: -149.789595 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.282 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -461.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.721708 (E_RNA) where: Base-Base interactions energy: -314.354 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.242 local terms energy: -147.125751 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.796 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -444.702309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702309 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -144.753 Base-Backbone interact. energy: -1.386 local terms energy: -129.278720 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -431.685110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.685110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.685110 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.561 local terms energy: -140.093304 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.746 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -385.487090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.487090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.487090 (E_RNA) where: Base-Base interactions energy: -245.686 where: short stacking energy: -123.455 Base-Backbone interact. energy: -1.103 local terms energy: -138.697603 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -33.479 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -410.525976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.525976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525976 (E_RNA) where: Base-Base interactions energy: -273.661 where: short stacking energy: -115.540 Base-Backbone interact. energy: -2.019 local terms energy: -134.845963 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -36.567 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -362.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251345 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.020 local terms energy: -122.072294 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -33.205 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -213.066778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.066778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.066778 (E_RNA) where: Base-Base interactions energy: -118.168 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.351 local terms energy: -94.547894 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -140.036998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.036998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.036998 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -50.124 Base-Backbone interact. energy: 0.832 local terms energy: -78.955167 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -3.598 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: 405 Temperature: 1.350000 Total energy: -136.469796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.469796 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.082 local terms energy: -80.263698 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -7.856 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -467.097997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.097997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.097997 (E_RNA) where: Base-Base interactions energy: -311.401 where: short stacking energy: -138.596 Base-Backbone interact. energy: -1.445 local terms energy: -154.252025 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.043 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -458.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.854666 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.174 local terms energy: -148.106084 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.000 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -447.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.448002 (E_RNA) where: Base-Base interactions energy: -306.899 where: short stacking energy: -139.018 Base-Backbone interact. energy: -1.715 local terms energy: -138.834665 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -42.761 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -417.702414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.702414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.702414 (E_RNA) where: Base-Base interactions energy: -282.084 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.422 local terms energy: -135.196754 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -37.438 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -399.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.586696 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.653 local terms energy: -119.318613 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -383.972298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.972298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972298 (E_RNA) where: Base-Base interactions energy: -251.802 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.501 local terms energy: -131.669554 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -349.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572252 (E_RNA) where: Base-Base interactions energy: -235.517 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.098 local terms energy: -113.957647 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -215.090712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.090712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.090712 (E_RNA) where: Base-Base interactions energy: -115.864 where: short stacking energy: -63.110 Base-Backbone interact. energy: -1.181 local terms energy: -98.046157 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -137.287655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.287655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.287655 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.216 local terms energy: -89.015357 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -138.881413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.881413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.881413 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -58.685 Base-Backbone interact. energy: 2.547 local terms energy: -81.207399 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -1.612 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -459.416931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.416931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.416931 (E_RNA) where: Base-Base interactions energy: -329.128 where: short stacking energy: -143.619 Base-Backbone interact. energy: -1.723 local terms energy: -128.566158 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -453.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590634 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -138.976 Base-Backbone interact. energy: -1.049 local terms energy: -145.203934 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -442.154419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.154419 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -131.418 Base-Backbone interact. energy: -1.398 local terms energy: -141.245792 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -391.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703342 (E_RNA) where: Base-Base interactions energy: -257.009 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.662 local terms energy: -134.032212 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -40.348 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -436.266325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.266325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.266325 (E_RNA) where: Base-Base interactions energy: -298.480 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.662 local terms energy: -137.124459 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.833 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -369.871024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.871024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871024 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.002 local terms energy: -138.614907 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -364.708447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.708447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.708447 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -115.097 Base-Backbone interact. energy: -1.231 local terms energy: -107.875757 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -32.956 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -202.217573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.217573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217573 (E_RNA) where: Base-Base interactions energy: -117.263 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.854 local terms energy: -84.100118 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -147.976407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.976407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.976407 (E_RNA) where: Base-Base interactions energy: -61.607 where: short stacking energy: -54.892 Base-Backbone interact. energy: 0.446 local terms energy: -86.815016 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.874269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.874269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.874269 (E_RNA) where: Base-Base interactions energy: -53.613 where: short stacking energy: -52.388 Base-Backbone interact. energy: 4.035 local terms energy: -85.295660 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -460.370954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370954 (E_RNA) where: Base-Base interactions energy: -308.549 where: short stacking energy: -136.374 Base-Backbone interact. energy: -4.346 local terms energy: -147.475424 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -455.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473668 (E_RNA) where: Base-Base interactions energy: -306.156 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.591 local terms energy: -148.726510 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -444.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.595803 (E_RNA) where: Base-Base interactions energy: -294.778 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.737 local terms energy: -149.080323 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -43.972 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -416.146664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.146664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146664 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -133.676 Base-Backbone interact. energy: -1.976 local terms energy: -138.256452 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.998 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -430.989257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.989257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.989257 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.668 local terms energy: -133.100853 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.441 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -357.626734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626734 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.209 local terms energy: -125.776673 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.691 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -353.918643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.918643 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.391 local terms energy: -120.470766 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -28.382 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -211.393055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.393055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.393055 (E_RNA) where: Base-Base interactions energy: -116.149 where: short stacking energy: -54.974 Base-Backbone interact. energy: -0.331 local terms energy: -94.913101 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -158.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.790061 (E_RNA) where: Base-Base interactions energy: -65.595 where: short stacking energy: -41.497 Base-Backbone interact. energy: -2.150 local terms energy: -91.045528 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -2.836 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -190.563419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.563419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.563419 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.050 local terms energy: -92.592472 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -449.477475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.477475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.477475 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.321 local terms energy: -144.438364 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -43.446 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -439.896896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896896 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.745 local terms energy: -144.827328 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.141 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -440.711332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.711332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.711332 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -132.266 Base-Backbone interact. energy: -1.611 local terms energy: -139.426441 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -41.389 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -437.509945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.509945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.509945 (E_RNA) where: Base-Base interactions energy: -298.649 where: short stacking energy: -134.987 Base-Backbone interact. energy: 0.122 local terms energy: -138.982823 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -43.740 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -429.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.110130 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.012 local terms energy: -129.424997 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -40.296 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -379.212859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212859 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.328 local terms energy: -125.773611 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.008 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -340.202118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.202118 (E_RNA) where: Base-Base interactions energy: -216.129 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.759 local terms energy: -123.314948 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -26.327 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -222.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.669385 (E_RNA) where: Base-Base interactions energy: -119.896 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.387 local terms energy: -102.386053 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -144.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476128 (E_RNA) where: Base-Base interactions energy: -81.169 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.564 local terms energy: -62.742850 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -172.269621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.269621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.269621 (E_RNA) where: Base-Base interactions energy: -91.971 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.430 local terms energy: -79.868579 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -458.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660673 (E_RNA) where: Base-Base interactions energy: -304.568 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.777 local terms energy: -153.315665 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -448.942326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.942326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942326 (E_RNA) where: Base-Base interactions energy: -304.466 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.360 local terms energy: -144.115964 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -440.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404833 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -134.782 Base-Backbone interact. energy: -1.184 local terms energy: -139.079403 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -41.863 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -438.349159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.349159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.349159 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -133.927 Base-Backbone interact. energy: -1.030 local terms energy: -136.963638 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -441.828509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828509 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.946 local terms energy: -146.024200 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.110 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -388.741102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.741102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.741102 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.329 local terms energy: -130.151926 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -38.367 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -340.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.007459 (E_RNA) where: Base-Base interactions energy: -221.572 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.334 local terms energy: -118.100560 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -32.750 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -228.354776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354776 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -77.434 Base-Backbone interact. energy: -1.158 local terms energy: -86.417122 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -11.678 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: 410 Temperature: 1.300000 Total energy: -145.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.036419 (E_RNA) where: Base-Base interactions energy: -65.345 where: short stacking energy: -47.198 Base-Backbone interact. energy: 5.077 local terms energy: -84.768907 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -5.507 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -131.940497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.940497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.940497 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -42.602 Base-Backbone interact. energy: 2.152 local terms energy: -83.062932 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: 3.190 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -461.685092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.685092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.685092 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.331 local terms energy: -147.829215 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.158 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -460.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.470933 (E_RNA) where: Base-Base interactions energy: -304.662 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.095 local terms energy: -155.714228 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -441.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.004684 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -131.864 Base-Backbone interact. energy: -1.977 local terms energy: -138.978238 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -40.100 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -437.430827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.430827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.430827 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.808 local terms energy: -142.138706 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -436.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.351424 (E_RNA) where: Base-Base interactions energy: -293.122 where: short stacking energy: -125.539 Base-Backbone interact. energy: -1.322 local terms energy: -141.906904 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -40.465 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -350.460023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.460023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460023 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -103.703 Base-Backbone interact. energy: 2.106 local terms energy: -123.461214 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.491 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -356.006543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.006543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006543 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -116.033 Base-Backbone interact. energy: -1.270 local terms energy: -116.804795 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -226.958385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.958385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.958385 (E_RNA) where: Base-Base interactions energy: -131.779 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.223 local terms energy: -94.955651 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -138.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.782368 (E_RNA) where: Base-Base interactions energy: -50.660 where: short stacking energy: -40.223 Base-Backbone interact. energy: -1.765 local terms energy: -86.356699 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -138.356771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.356771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.356771 (E_RNA) where: Base-Base interactions energy: -56.551 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.246 local terms energy: -81.560072 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -467.453931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453931 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.738 local terms energy: -141.978349 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -459.057950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.057950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.057950 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.751 local terms energy: -144.097265 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.417 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -435.367335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.367335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.367335 (E_RNA) where: Base-Base interactions energy: -299.843 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.517 local terms energy: -135.007426 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.082 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -435.935984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.935984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.935984 (E_RNA) where: Base-Base interactions energy: -292.190 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.051 local terms energy: -143.694585 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -425.339703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.339703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.339703 (E_RNA) where: Base-Base interactions energy: -283.815 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.636 local terms energy: -140.888136 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -373.048802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.048802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.048802 (E_RNA) where: Base-Base interactions energy: -238.770 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.176 local terms energy: -134.103392 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -372.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676018 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -117.531 Base-Backbone interact. energy: -1.504 local terms energy: -111.033277 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -34.342 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -231.746932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746932 (E_RNA) where: Base-Base interactions energy: -127.689 where: short stacking energy: -70.777 Base-Backbone interact. energy: -1.355 local terms energy: -102.702999 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -132.490442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.490442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.490442 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.255 local terms energy: -89.501579 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: 0.823 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -125.511816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511816 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.587 local terms energy: -76.015350 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: 0.098 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -453.836700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836700 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -139.094 Base-Backbone interact. energy: -2.635 local terms energy: -144.145188 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.670 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: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -458.966152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966152 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -138.688 Base-Backbone interact. energy: -2.109 local terms energy: -149.275038 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -433.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.490794 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -134.362 Base-Backbone interact. energy: -1.315 local terms energy: -121.412510 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -444.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812099 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.987 local terms energy: -147.662135 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.410 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -428.933656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.933656 (E_RNA) where: Base-Base interactions energy: -291.377 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.314 local terms energy: -137.242818 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -39.541 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -351.212265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.212265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.212265 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.040 local terms energy: -114.992484 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -27.822 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -350.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.067758 (E_RNA) where: Base-Base interactions energy: -221.649 where: short stacking energy: -101.045 Base-Backbone interact. energy: -1.311 local terms energy: -127.107723 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.816 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -146.761965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.761965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.761965 (E_RNA) where: Base-Base interactions energy: -71.430 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.341 local terms energy: -74.991356 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.044 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -226.258052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.258052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.258052 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.697 local terms energy: -99.429816 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -151.205630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.205630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.205630 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -53.908 Base-Backbone interact. energy: 0.200 local terms energy: -67.145795 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -473.327335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.327335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.327335 (E_RNA) where: Base-Base interactions energy: -313.758 where: short stacking energy: -143.956 Base-Backbone interact. energy: -3.284 local terms energy: -156.286194 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -43.393 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -460.720362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.720362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720362 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.142 local terms energy: -147.867975 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.361952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.361952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.361952 (E_RNA) where: Base-Base interactions energy: -305.151 where: short stacking energy: -145.064 Base-Backbone interact. energy: -1.653 local terms energy: -144.558108 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -433.306288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.306288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.306288 (E_RNA) where: Base-Base interactions energy: -285.770 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.105 local terms energy: -147.431139 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -432.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.924387 (E_RNA) where: Base-Base interactions energy: -296.087 where: short stacking energy: -130.466 Base-Backbone interact. energy: -1.717 local terms energy: -135.120329 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -41.056 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -355.918219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.918219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.918219 (E_RNA) where: Base-Base interactions energy: -227.516 where: short stacking energy: -116.223 Base-Backbone interact. energy: -1.817 local terms energy: -126.585620 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -352.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.875289 (E_RNA) where: Base-Base interactions energy: -226.776 where: short stacking energy: -109.873 Base-Backbone interact. energy: -1.671 local terms energy: -124.428029 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -181.892704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892704 (E_RNA) where: Base-Base interactions energy: -92.860 where: short stacking energy: -60.258 Base-Backbone interact. energy: -1.018 local terms energy: -88.014859 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -8.663 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -141.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.700793 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -55.532 Base-Backbone interact. energy: -1.429 local terms energy: -77.333183 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -2.804 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -194.470454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.470454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.470454 (E_RNA) where: Base-Base interactions energy: -110.335 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.176 local terms energy: -83.959315 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -454.523212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.523212 (E_RNA) where: Base-Base interactions energy: -303.078 where: short stacking energy: -136.351 Base-Backbone interact. energy: -1.266 local terms energy: -150.179489 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -454.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.632949 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.844 local terms energy: -150.090156 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -42.872 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -440.969630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969630 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -131.064 Base-Backbone interact. energy: -2.843 local terms energy: -136.920831 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -438.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230896 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.970 local terms energy: -145.347925 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -422.341390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.341390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.341390 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.153 local terms energy: -136.015713 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -41.494 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: 415 Temperature: 1.150000 Total energy: -374.275969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.275969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.275969 (E_RNA) where: Base-Base interactions energy: -250.599 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.017 local terms energy: -123.660022 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -342.934839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934839 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.613 local terms energy: -110.392460 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -168.114636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.114636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.114636 (E_RNA) where: Base-Base interactions energy: -82.701 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.251 local terms energy: -85.161765 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -8.615 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: 415 Temperature: 1.300000 Total energy: -137.718953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.718953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.718953 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.229 local terms energy: -82.274820 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: 1.689 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: 415 Temperature: 1.350000 Total energy: -212.483811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.483811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.483811 (E_RNA) where: Base-Base interactions energy: -109.264 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.436 local terms energy: -102.783693 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.640 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -460.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165722 (E_RNA) where: Base-Base interactions energy: -319.392 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.685 local terms energy: -140.088712 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -45.994 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -451.838796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838796 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.882 local terms energy: -150.063825 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -442.555728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.555728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.555728 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.934 local terms energy: -146.513253 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.395 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -436.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313837 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.422 local terms energy: -143.948881 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.918 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: 416 Temperature: 1.100000 Total energy: -375.059825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059825 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.313 local terms energy: -133.493087 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -31.425 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -389.298522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298522 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.087 local terms energy: -116.101351 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -41.070 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -368.604788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.604788 (E_RNA) where: Base-Base interactions energy: -253.291 where: short stacking energy: -107.998 Base-Backbone interact. energy: -1.274 local terms energy: -114.040012 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -199.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113428 (E_RNA) where: Base-Base interactions energy: -105.396 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.454 local terms energy: -93.264134 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -12.782 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -210.896876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.896876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.896876 (E_RNA) where: Base-Base interactions energy: -123.492 where: short stacking energy: -63.509 Base-Backbone interact. energy: -0.280 local terms energy: -87.124734 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -154.264470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.264470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.264470 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.187 local terms energy: -73.232536 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -469.128795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.128795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.128795 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.038 local terms energy: -148.232477 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -454.345499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345499 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -143.481 Base-Backbone interact. energy: -1.224 local terms energy: -147.325098 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -442.468692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.468692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.468692 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.736 local terms energy: -134.172843 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -433.336481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.336481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.336481 (E_RNA) where: Base-Base interactions energy: -290.725 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.946 local terms energy: -141.666060 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -43.061 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -389.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815754 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.905 local terms energy: -129.417130 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -378.904300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904300 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.099 local terms energy: -131.700899 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -406.898564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.898564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.898564 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -121.353 Base-Backbone interact. energy: -1.292 local terms energy: -139.053770 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -210.312627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.312627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.312627 (E_RNA) where: Base-Base interactions energy: -110.410 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.623 local terms energy: -99.278933 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -7.545 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -181.960113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.960113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.960113 (E_RNA) where: Base-Base interactions energy: -96.975 where: short stacking energy: -55.450 Base-Backbone interact. energy: -1.012 local terms energy: -83.973601 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -0.797 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -129.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.244295 (E_RNA) where: Base-Base interactions energy: -44.402 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.675 local terms energy: -84.167159 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -4.908 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -464.735900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.735900 (E_RNA) where: Base-Base interactions energy: -310.536 where: short stacking energy: -144.952 Base-Backbone interact. energy: -1.141 local terms energy: -153.058339 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.193 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: 418 Temperature: 0.950000 Total energy: -449.981758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981758 (E_RNA) where: Base-Base interactions energy: -302.740 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.878 local terms energy: -146.363776 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -44.556 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -442.356548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.356548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.356548 (E_RNA) where: Base-Base interactions energy: -297.755 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.596 local terms energy: -144.005841 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -42.344 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -446.474486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.474486 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -128.834 Base-Backbone interact. energy: -1.005 local terms energy: -142.219972 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -396.700185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.700185 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -116.121 Base-Backbone interact. energy: -1.825 local terms energy: -133.764806 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.607 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -386.115345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115345 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.630 local terms energy: -122.066304 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -351.487469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.487469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.487469 (E_RNA) where: Base-Base interactions energy: -241.880 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.401 local terms energy: -109.205992 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -220.184493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.184493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.184493 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.043 local terms energy: -91.274220 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -5.572 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -138.635585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.635585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.635585 (E_RNA) where: Base-Base interactions energy: -57.792 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.736 local terms energy: -80.106783 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -156.316908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.316908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.316908 (E_RNA) where: Base-Base interactions energy: -58.576 where: short stacking energy: -53.042 Base-Backbone interact. energy: -0.553 local terms energy: -97.187636 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -461.966264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966264 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -142.686 Base-Backbone interact. energy: -1.667 local terms energy: -148.594238 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -443.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879432 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -133.247 Base-Backbone interact. energy: -2.494 local terms energy: -140.713536 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.258 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -443.228470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.228470 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -136.141 Base-Backbone interact. energy: -1.257 local terms energy: -147.119510 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -43.342 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -436.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191653 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.323 local terms energy: -147.681737 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -392.833744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.833744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833744 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.850 local terms energy: -126.376985 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -31.948 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -345.408951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.408951 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -99.015 Base-Backbone interact. energy: -1.681 local terms energy: -118.435160 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -22.698 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -364.311756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.311756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.311756 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -103.668 Base-Backbone interact. energy: -1.323 local terms energy: -127.354976 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -216.288990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.288990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.288990 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.370 local terms energy: -82.439738 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -8.366 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -143.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.935889 (E_RNA) where: Base-Base interactions energy: -66.047 where: short stacking energy: -54.860 Base-Backbone interact. energy: 0.116 local terms energy: -78.004679 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -4.715 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -152.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.012725 (E_RNA) where: Base-Base interactions energy: -79.973 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.254 local terms energy: -71.785595 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -6.657 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -457.616958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.616958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.616958 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -147.779 Base-Backbone interact. energy: -1.202 local terms energy: -140.116596 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -448.108536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.108536 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.107 local terms energy: -146.645923 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -41.168 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -444.880546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.880546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.880546 (E_RNA) where: Base-Base interactions energy: -301.265 where: short stacking energy: -125.547 Base-Backbone interact. energy: -1.728 local terms energy: -141.888114 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -41.846 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -426.812608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.812608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.812608 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.488 local terms energy: -129.262696 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -386.064515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.064515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.064515 (E_RNA) where: Base-Base interactions energy: -258.681 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.987 local terms energy: -126.396240 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -31.973 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -372.266433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.266433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.266433 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -114.202 Base-Backbone interact. energy: 1.140 local terms energy: -118.792877 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -31.275 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -346.761577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.761577 (E_RNA) where: Base-Base interactions energy: -226.115 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.412 local terms energy: -120.234138 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -252.826080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.826080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.826080 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -66.899 Base-Backbone interact. energy: 0.766 local terms energy: -96.879830 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -10.060 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: 420 Temperature: 1.300000 Total energy: -137.437751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437751 (E_RNA) where: Base-Base interactions energy: -43.182 where: short stacking energy: -43.048 Base-Backbone interact. energy: 4.379 local terms energy: -98.634946 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -5.496 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -130.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.868280 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.150 local terms energy: -82.901914 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: 1.708 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -462.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813640 (E_RNA) where: Base-Base interactions energy: -310.603 where: short stacking energy: -146.843 Base-Backbone interact. energy: -1.204 local terms energy: -151.006821 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -439.356357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.356357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.356357 (E_RNA) where: Base-Base interactions energy: -299.195 where: short stacking energy: -127.566 Base-Backbone interact. energy: -0.255 local terms energy: -139.906588 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -39.112 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: 421 Temperature: 1.000000 Total energy: -440.981550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.981550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.981550 (E_RNA) where: Base-Base interactions energy: -293.488 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.506 local terms energy: -146.987356 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -43.878 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -430.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526371 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.761 local terms energy: -139.306823 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -41.428 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -410.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334178 (E_RNA) where: Base-Base interactions energy: -281.132 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.046 local terms energy: -129.156719 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -361.659729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659729 (E_RNA) where: Base-Base interactions energy: -236.640 where: short stacking energy: -105.434 Base-Backbone interact. energy: -1.899 local terms energy: -123.120457 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.778 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: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -365.759604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.759604 (E_RNA) where: Base-Base interactions energy: -237.171 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.984 local terms energy: -127.604523 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.901 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -209.271595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.271595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.271595 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.296 local terms energy: -94.367621 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -3.574 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: 421 Temperature: 1.300000 Total energy: -147.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729581 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -39.680 Base-Backbone interact. energy: 1.197 local terms energy: -85.906702 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: 2.635 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: 421 Temperature: 1.350000 Total energy: -132.548477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.548477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.548477 (E_RNA) where: Base-Base interactions energy: -62.575 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.293 local terms energy: -69.680487 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -0.158 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -457.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040102 (E_RNA) where: Base-Base interactions energy: -305.603 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.011 local terms energy: -151.425477 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.272 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -455.101411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.101411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101411 (E_RNA) where: Base-Base interactions energy: -308.643 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.361 local terms energy: -146.097048 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -444.693305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693305 (E_RNA) where: Base-Base interactions energy: -299.599 where: short stacking energy: -132.792 Base-Backbone interact. energy: -1.527 local terms energy: -143.568107 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -40.373 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -437.329747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329747 (E_RNA) where: Base-Base interactions energy: -293.759 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.297 local terms energy: -143.273799 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -416.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.305125 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -126.501 Base-Backbone interact. energy: -1.771 local terms energy: -130.950065 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.188 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -359.036024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.036024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036024 (E_RNA) where: Base-Base interactions energy: -249.560 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.110 local terms energy: -109.365793 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -18.304 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -353.668815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.668815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.668815 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.068 local terms energy: -113.201964 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -224.363554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.363554 (E_RNA) where: Base-Base interactions energy: -128.319 where: short stacking energy: -57.757 Base-Backbone interact. energy: -1.595 local terms energy: -94.449459 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -5.976 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -152.302263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.302263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.302263 (E_RNA) where: Base-Base interactions energy: -66.777 where: short stacking energy: -44.609 Base-Backbone interact. energy: 0.366 local terms energy: -85.890679 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -146.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.102746 (E_RNA) where: Base-Base interactions energy: -51.011 where: short stacking energy: -36.952 Base-Backbone interact. energy: 1.102 local terms energy: -96.193467 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.770 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -463.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510078 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -138.906 Base-Backbone interact. energy: -2.329 local terms energy: -146.355494 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -453.511637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.511637 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -134.447 Base-Backbone interact. energy: -1.215 local terms energy: -148.530473 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -447.280390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.280390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.280390 (E_RNA) where: Base-Base interactions energy: -304.281 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.015 local terms energy: -142.984462 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -44.652 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -447.439581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.439581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.439581 (E_RNA) where: Base-Base interactions energy: -307.186 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.772 local terms energy: -139.481947 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -43.665 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -428.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.878523 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -126.544 Base-Backbone interact. energy: -2.435 local terms energy: -144.075075 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -39.607 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -356.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.021593 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.472 local terms energy: -124.135940 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -340.260746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.260746 (E_RNA) where: Base-Base interactions energy: -232.610 where: short stacking energy: -103.255 Base-Backbone interact. energy: 0.330 local terms energy: -107.981254 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -22.736 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -235.226386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226386 (E_RNA) where: Base-Base interactions energy: -153.354 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.329 local terms energy: -81.543127 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -9.540 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -180.084087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.084087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.084087 (E_RNA) where: Base-Base interactions energy: -84.920 where: short stacking energy: -63.602 Base-Backbone interact. energy: 0.188 local terms energy: -95.351322 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -151.589328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.589328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.589328 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -49.332 Base-Backbone interact. energy: 0.614 local terms energy: -86.694180 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -9.044 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: 424 Temperature: 0.900000 Total energy: -454.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.984788 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.713 local terms energy: -146.978729 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -453.119023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.119023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.119023 (E_RNA) where: Base-Base interactions energy: -307.680 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.913 local terms energy: -144.526234 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.810 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -437.824667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.824667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824667 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -133.822 Base-Backbone interact. energy: -2.046 local terms energy: -140.908545 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.792 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -434.619750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.619750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.619750 (E_RNA) where: Base-Base interactions energy: -287.338 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.053 local terms energy: -147.229549 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.576 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -419.640583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.640583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.640583 (E_RNA) where: Base-Base interactions energy: -283.333 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.217 local terms energy: -136.090513 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -365.430563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430563 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.152 local terms energy: -127.266967 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -25.812 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -338.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816214 (E_RNA) where: Base-Base interactions energy: -218.594 where: short stacking energy: -104.339 Base-Backbone interact. energy: 1.708 local terms energy: -121.929558 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -230.076776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.076776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.076776 (E_RNA) where: Base-Base interactions energy: -128.179 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.596 local terms energy: -101.302060 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -214.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.835186 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.336 local terms energy: -88.788455 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -8.320 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: 424 Temperature: 1.350000 Total energy: -135.984676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.984676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.984676 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -24.674 Base-Backbone interact. energy: -2.220 local terms energy: -92.515926 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -461.929021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929021 (E_RNA) where: Base-Base interactions energy: -309.143 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.939 local terms energy: -150.846551 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -44.232 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -457.772169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.772169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.772169 (E_RNA) where: Base-Base interactions energy: -307.018 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.917 local terms energy: -149.837420 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.168 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -449.321798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.321798 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -143.724 Base-Backbone interact. energy: -1.467 local terms energy: -143.644373 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.879 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -417.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.893627 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.666 local terms energy: -127.271224 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -438.887967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887967 (E_RNA) where: Base-Base interactions energy: -299.692 where: short stacking energy: -140.698 Base-Backbone interact. energy: -1.383 local terms energy: -137.813589 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -44.984 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -367.314778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.314778 (E_RNA) where: Base-Base interactions energy: -240.171 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.239 local terms energy: -126.904700 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -33.724 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: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -360.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715065 (E_RNA) where: Base-Base interactions energy: -240.900 where: short stacking energy: -100.272 Base-Backbone interact. energy: -1.559 local terms energy: -118.256614 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -25.533 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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -222.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.459443 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -83.164 Base-Backbone interact. energy: -1.324 local terms energy: -93.724710 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -258.833474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.833474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.833474 (E_RNA) where: Base-Base interactions energy: -161.559 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.408 local terms energy: -96.867050 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -11.817 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: 425 Temperature: 1.350000 Total energy: -148.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.862214 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.287 local terms energy: -89.975580 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -466.035193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035193 (E_RNA) where: Base-Base interactions energy: -316.678 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.725 local terms energy: -148.632552 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -455.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.193383 (E_RNA) where: Base-Base interactions energy: -303.087 where: short stacking energy: -138.069 Base-Backbone interact. energy: -1.775 local terms energy: -150.331739 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -456.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.341680 (E_RNA) where: Base-Base interactions energy: -309.709 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.566 local terms energy: -145.065834 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.675 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -434.735084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.735084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.735084 (E_RNA) where: Base-Base interactions energy: -292.420 where: short stacking energy: -137.410 Base-Backbone interact. energy: 0.604 local terms energy: -142.918660 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -39.577 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -427.298328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.298328 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -135.831 Base-Backbone interact. energy: -2.859 local terms energy: -135.202822 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.448 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -345.892511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892511 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.851 local terms energy: -124.996148 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.667 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -243.037858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037858 (E_RNA) where: Base-Base interactions energy: -139.329 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.141 local terms energy: -103.567733 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -340.872814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.872814 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.108 local terms energy: -115.578470 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -214.709611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.709611 (E_RNA) where: Base-Base interactions energy: -122.290 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.656 local terms energy: -91.763322 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -10.316 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -121.795077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.795077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.795077 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -38.879 Base-Backbone interact. energy: -1.095 local terms energy: -54.426120 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -2.286 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -467.455731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455731 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.850 local terms energy: -157.439414 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -44.028 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -457.697438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.697438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697438 (E_RNA) where: Base-Base interactions energy: -304.638 where: short stacking energy: -141.715 Base-Backbone interact. energy: -2.068 local terms energy: -150.991610 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.021 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -446.550766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.550766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.550766 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.067 local terms energy: -141.853417 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.910 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -442.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.971283 (E_RNA) where: Base-Base interactions energy: -305.712 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.693 local terms energy: -136.566246 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -412.236280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.236280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236280 (E_RNA) where: Base-Base interactions energy: -278.993 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.804 local terms energy: -132.439263 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -38.448 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -351.038520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.038520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038520 (E_RNA) where: Base-Base interactions energy: -227.803 where: short stacking energy: -117.715 Base-Backbone interact. energy: -1.959 local terms energy: -121.275621 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.933 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -236.332026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.332026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.332026 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.489 local terms energy: -108.696117 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -14.958 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -360.681372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681372 (E_RNA) where: Base-Base interactions energy: -234.042 where: short stacking energy: -115.913 Base-Backbone interact. energy: 0.891 local terms energy: -127.529784 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -255.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.975883 (E_RNA) where: Base-Base interactions energy: -159.947 where: short stacking energy: -80.518 Base-Backbone interact. energy: -1.131 local terms energy: -94.897704 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -124.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.439175 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -50.348 Base-Backbone interact. energy: 0.120 local terms energy: -71.934683 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -5.875 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -453.144790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.144790 (E_RNA) where: Base-Base interactions energy: -317.583 where: short stacking energy: -136.471 Base-Backbone interact. energy: -1.586 local terms energy: -133.975582 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -450.007202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.007202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.007202 (E_RNA) where: Base-Base interactions energy: -303.157 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.968 local terms energy: -145.882456 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -453.103970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103970 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.037 local terms energy: -152.939616 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -47.412 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -429.844443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.844443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.844443 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -138.195 Base-Backbone interact. energy: -1.067 local terms energy: -130.612105 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.144 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -366.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.485662 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.260 local terms energy: -118.077813 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -396.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.878207 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -126.539 Base-Backbone interact. energy: -1.067 local terms energy: -129.100252 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -359.072493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.072493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.072493 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.899 local terms energy: -115.357031 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -27.291 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -246.773900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773900 (E_RNA) where: Base-Base interactions energy: -146.561 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.322 local terms energy: -99.890888 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -204.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.069019 (E_RNA) where: Base-Base interactions energy: -106.107 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.568 local terms energy: -97.393581 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -8.014 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -123.198038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.198038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.198038 (E_RNA) where: Base-Base interactions energy: -47.017 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.595 local terms energy: -75.586002 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -465.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570347 (E_RNA) where: Base-Base interactions energy: -312.518 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.407 local terms energy: -152.645310 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -454.683097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.683097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.683097 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -138.975 Base-Backbone interact. energy: -1.746 local terms energy: -147.771283 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -438.823106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.823106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823106 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -135.418 Base-Backbone interact. energy: -1.445 local terms energy: -142.296484 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -436.080405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080405 (E_RNA) where: Base-Base interactions energy: -300.570 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.617 local terms energy: -134.893308 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -359.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.035188 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.288 local terms energy: -114.986216 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -28.372 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -373.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.036441 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -113.616 Base-Backbone interact. energy: -1.191 local terms energy: -132.410425 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -403.050513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.050513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.050513 (E_RNA) where: Base-Base interactions energy: -278.102 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.327 local terms energy: -124.621288 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -230.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.714362 (E_RNA) where: Base-Base interactions energy: -130.341 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.508 local terms energy: -99.865023 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -217.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148907 (E_RNA) where: Base-Base interactions energy: -127.857 where: short stacking energy: -65.619 Base-Backbone interact. energy: 1.318 local terms energy: -90.610285 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -10.195 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -133.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.859738 (E_RNA) where: Base-Base interactions energy: -54.668 where: short stacking energy: -41.000 Base-Backbone interact. energy: -0.393 local terms energy: -78.798508 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 0.109 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -465.847597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.847597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.847597 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.983 local terms energy: -156.654229 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.009 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -438.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623398 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -148.600 Base-Backbone interact. energy: 0.175 local terms energy: -135.842149 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -10.592 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -450.998533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.998533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.998533 (E_RNA) where: Base-Base interactions energy: -302.140 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.440 local terms energy: -148.419016 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.800 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -425.651436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651436 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -124.029 Base-Backbone interact. energy: -1.575 local terms energy: -136.425476 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.570 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -393.115755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.115755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.115755 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.081 local terms energy: -136.592015 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -354.284754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.284754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284754 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -110.618 Base-Backbone interact. energy: 1.668 local terms energy: -126.537021 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -386.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857096 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -112.683 Base-Backbone interact. energy: -2.121 local terms energy: -130.454822 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -214.574920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.574920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574920 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.335 local terms energy: -93.668249 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -17.213 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -208.302229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.302229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302229 (E_RNA) where: Base-Base interactions energy: -124.161 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.114 local terms energy: -84.027553 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -135.887993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.887993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.887993 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.115 local terms energy: -78.890627 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -461.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533777 (E_RNA) where: Base-Base interactions energy: -311.122 where: short stacking energy: -144.616 Base-Backbone interact. energy: 0.222 local terms energy: -150.633572 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -42.869 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -450.535894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535894 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.370 local terms energy: -135.805173 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -436.264284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.264284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.264284 (E_RNA) where: Base-Base interactions energy: -293.692 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.995 local terms energy: -141.577745 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -433.535346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.535346 (E_RNA) where: Base-Base interactions energy: -293.453 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.020 local terms energy: -140.062611 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -381.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651863 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.276 local terms energy: -121.213141 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -359.507925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507925 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -112.294 Base-Backbone interact. energy: -1.115 local terms energy: -124.789630 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -359.884649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884649 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.088 local terms energy: -118.545242 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -26.854 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -236.400550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400550 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.220 local terms energy: -108.220581 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -204.172585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.172585 (E_RNA) where: Base-Base interactions energy: -124.299 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.406 local terms energy: -79.467795 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -125.404599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.404599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.404599 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -39.606 Base-Backbone interact. energy: 1.316 local terms energy: -79.186915 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -463.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.536425 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -141.552 Base-Backbone interact. energy: -3.182 local terms energy: -153.103353 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -44.258 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -450.154740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.154740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.154740 (E_RNA) where: Base-Base interactions energy: -303.014 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.380 local terms energy: -146.760257 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -43.527 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -443.726532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.726532 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -132.637 Base-Backbone interact. energy: -1.062 local terms energy: -145.936744 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -456.417826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.417826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417826 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.436 local terms energy: -146.973848 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -42.018 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -406.528115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.528115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528115 (E_RNA) where: Base-Base interactions energy: -276.036 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.583 local terms energy: -129.908212 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.940 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -360.961821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.961821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961821 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -115.761 Base-Backbone interact. energy: -1.727 local terms energy: -120.725178 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -34.532 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -341.333007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333007 (E_RNA) where: Base-Base interactions energy: -229.515 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.328 local terms energy: -111.490066 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -27.288 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -232.324072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.324072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.324072 (E_RNA) where: Base-Base interactions energy: -135.776 where: short stacking energy: -73.038 Base-Backbone interact. energy: -1.030 local terms energy: -95.517874 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -217.534037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.534037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534037 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -75.714 Base-Backbone interact. energy: -1.096 local terms energy: -89.616436 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -16.210 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -124.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.674663 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.518 local terms energy: -83.885199 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.509 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -456.146155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.146155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146155 (E_RNA) where: Base-Base interactions energy: -317.371 where: short stacking energy: -145.512 Base-Backbone interact. energy: -2.661 local terms energy: -136.114708 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.036 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -445.199131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199131 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -131.488 Base-Backbone interact. energy: -1.949 local terms energy: -145.510694 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -446.300380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.300380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.300380 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.947 local terms energy: -143.002694 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -43.342 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -439.441747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441747 (E_RNA) where: Base-Base interactions energy: -305.778 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.331 local terms energy: -133.332806 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.578 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -399.376655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.376655 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -109.761 Base-Backbone interact. energy: -0.626 local terms energy: -125.396809 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -34.479 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -347.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.026836 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -109.713 Base-Backbone interact. energy: -0.669 local terms energy: -116.542737 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -28.353 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -313.429117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.429117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429117 (E_RNA) where: Base-Base interactions energy: -197.328 where: short stacking energy: -99.185 Base-Backbone interact. energy: 0.315 local terms energy: -116.415142 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -227.823599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.823599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.823599 (E_RNA) where: Base-Base interactions energy: -131.129 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.658 local terms energy: -96.036393 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.271 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -162.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.056175 (E_RNA) where: Base-Base interactions energy: -96.202 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.210 local terms energy: -65.644586 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: 2.318 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -125.655565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.655565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.655565 (E_RNA) where: Base-Base interactions energy: -40.433 where: short stacking energy: -30.795 Base-Backbone interact. energy: 0.922 local terms energy: -86.144309 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: 0.932 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -457.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357769 (E_RNA) where: Base-Base interactions energy: -304.186 where: short stacking energy: -143.590 Base-Backbone interact. energy: -1.333 local terms energy: -151.838798 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -43.688 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -451.086371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.086371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086371 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.629 local terms energy: -152.079258 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -436.350265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.350265 (E_RNA) where: Base-Base interactions energy: -292.828 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.328 local terms energy: -143.194681 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -40.757 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -442.261759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.261759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.261759 (E_RNA) where: Base-Base interactions energy: -295.568 where: short stacking energy: -127.031 Base-Backbone interact. energy: 0.390 local terms energy: -147.083545 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -44.298 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -421.308128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.308128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.308128 (E_RNA) where: Base-Base interactions energy: -288.449 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.530 local terms energy: -132.329568 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.304 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -363.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308794 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.431 local terms energy: -125.828151 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.479 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -289.911394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.911394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911394 (E_RNA) where: Base-Base interactions energy: -178.746 where: short stacking energy: -112.881 Base-Backbone interact. energy: -1.023 local terms energy: -110.143304 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -229.229968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.229968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.229968 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.905 local terms energy: -98.663764 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -160.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.510864 (E_RNA) where: Base-Base interactions energy: -77.206 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.861 local terms energy: -82.443464 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -2.006 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -140.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.690452 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -38.216 Base-Backbone interact. energy: -1.129 local terms energy: -86.300822 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -464.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589726 (E_RNA) where: Base-Base interactions energy: -306.669 where: short stacking energy: -127.749 Base-Backbone interact. energy: -2.289 local terms energy: -155.630864 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -43.068 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -456.373726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.373726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373726 (E_RNA) where: Base-Base interactions energy: -307.965 where: short stacking energy: -147.224 Base-Backbone interact. energy: 1.526 local terms energy: -149.934150 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -435.403757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.403757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403757 (E_RNA) where: Base-Base interactions energy: -291.285 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.790 local terms energy: -143.328200 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.022 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -431.847534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.847534 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.526 local terms energy: -139.245871 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -41.664 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -412.906019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.906019 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.383 local terms energy: -130.228814 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -34.937 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -356.719002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.719002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.719002 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -113.598 Base-Backbone interact. energy: -1.116 local terms energy: -123.572044 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -260.574403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.574403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.574403 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.059 local terms energy: -103.697490 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -12.866 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -198.309640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309640 (E_RNA) where: Base-Base interactions energy: -95.843 where: short stacking energy: -54.072 Base-Backbone interact. energy: 0.052 local terms energy: -102.518137 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -11.448 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -213.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.197580 (E_RNA) where: Base-Base interactions energy: -115.228 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.648 local terms energy: -97.321236 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -10.856 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -135.744630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.744630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.744630 (E_RNA) where: Base-Base interactions energy: -52.807 where: short stacking energy: -47.321 Base-Backbone interact. energy: -0.731 local terms energy: -82.206321 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -8.786 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -461.658116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.658116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658116 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.698 local terms energy: -148.654548 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -44.769 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -455.763773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.763773 (E_RNA) where: Base-Base interactions energy: -317.278 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.884 local terms energy: -137.601803 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -442.818758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.818758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.818758 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.929 local terms energy: -138.966624 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.225 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -441.496147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.496147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.496147 (E_RNA) where: Base-Base interactions energy: -298.208 where: short stacking energy: -134.896 Base-Backbone interact. energy: 1.323 local terms energy: -144.611665 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -437.225321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.225321 (E_RNA) where: Base-Base interactions energy: -289.386 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.285 local terms energy: -147.554260 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -365.253100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.253100 (E_RNA) where: Base-Base interactions energy: -235.578 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.424 local terms energy: -129.251607 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -31.219 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: 436 Temperature: 1.200000 Total energy: -244.105214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105214 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -73.148 Base-Backbone interact. energy: -1.707 local terms energy: -94.779204 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -202.385164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.385164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.385164 (E_RNA) where: Base-Base interactions energy: -114.122 where: short stacking energy: -68.112 Base-Backbone interact. energy: 1.469 local terms energy: -89.732137 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -17.121 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -194.820536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.820536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.820536 (E_RNA) where: Base-Base interactions energy: -110.162 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.089 local terms energy: -84.570010 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -5.889 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -126.538553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.538553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.538553 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -52.248 Base-Backbone interact. energy: -1.875 local terms energy: -66.975669 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -463.013146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.013146 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -137.393 Base-Backbone interact. energy: -2.563 local terms energy: -150.200193 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -454.327623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.327623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327623 (E_RNA) where: Base-Base interactions energy: -306.853 where: short stacking energy: -142.051 Base-Backbone interact. energy: -1.179 local terms energy: -146.295544 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -444.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.332152 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -134.530 Base-Backbone interact. energy: -1.762 local terms energy: -140.787047 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -41.049 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -432.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.275440 (E_RNA) where: Base-Base interactions energy: -296.786 where: short stacking energy: -135.567 Base-Backbone interact. energy: -1.115 local terms energy: -134.374900 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.799 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -432.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.688127 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -140.627 Base-Backbone interact. energy: -1.402 local terms energy: -138.836828 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -370.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.732393 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.496 local terms energy: -132.190502 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -295.390321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.390321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.390321 (E_RNA) where: Base-Base interactions energy: -189.657 where: short stacking energy: -87.696 Base-Backbone interact. energy: -1.362 local terms energy: -104.370818 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -19.424 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: 437 Temperature: 1.250000 Total energy: -209.348455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.348455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.348455 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -59.225 Base-Backbone interact. energy: -0.277 local terms energy: -87.454614 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -213.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.779897 (E_RNA) where: Base-Base interactions energy: -115.349 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.692 local terms energy: -97.738798 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -149.430662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.430662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.430662 (E_RNA) where: Base-Base interactions energy: -60.409 where: short stacking energy: -42.175 Base-Backbone interact. energy: -1.080 local terms energy: -87.941787 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: 1.369 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -464.604509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.604509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.604509 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -139.548 Base-Backbone interact. energy: -1.714 local terms energy: -148.256038 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.831 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -445.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.078943 (E_RNA) where: Base-Base interactions energy: -302.133 where: short stacking energy: -130.405 Base-Backbone interact. energy: -2.033 local terms energy: -140.912782 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -42.569 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -449.016899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.016899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016899 (E_RNA) where: Base-Base interactions energy: -309.790 where: short stacking energy: -139.444 Base-Backbone interact. energy: -2.183 local terms energy: -137.043755 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -427.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.991297 (E_RNA) where: Base-Base interactions energy: -283.769 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.094 local terms energy: -143.128814 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.743 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -417.302736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.302736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.302736 (E_RNA) where: Base-Base interactions energy: -284.017 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.843 local terms energy: -132.442196 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -355.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.772753 (E_RNA) where: Base-Base interactions energy: -235.633 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.144 local terms energy: -119.996135 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -33.131 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: 438 Temperature: 1.200000 Total energy: -265.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.379412 (E_RNA) where: Base-Base interactions energy: -165.132 where: short stacking energy: -67.915 Base-Backbone interact. energy: 0.400 local terms energy: -100.647442 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -12.667 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -244.935357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.935357 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.519 local terms energy: -96.324202 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -235.807137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.807137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807137 (E_RNA) where: Base-Base interactions energy: -145.039 where: short stacking energy: -78.332 Base-Backbone interact. energy: -0.505 local terms energy: -90.263470 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -13.309 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -128.923949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.923949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.923949 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -41.377 Base-Backbone interact. energy: -0.586 local terms energy: -84.518438 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: 0.943 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -454.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747733 (E_RNA) where: Base-Base interactions energy: -313.130 where: short stacking energy: -140.323 Base-Backbone interact. energy: -2.186 local terms energy: -139.431928 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -43.207 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -450.641886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.641886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.641886 (E_RNA) where: Base-Base interactions energy: -309.541 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.299 local terms energy: -140.801910 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.871 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: 439 Temperature: 1.000000 Total energy: -438.482058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.482058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482058 (E_RNA) where: Base-Base interactions energy: -295.105 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.014 local terms energy: -143.363521 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -406.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684770 (E_RNA) where: Base-Base interactions energy: -266.196 where: short stacking energy: -133.819 Base-Backbone interact. energy: -1.544 local terms energy: -138.944869 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -39.915 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -423.470212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470212 (E_RNA) where: Base-Base interactions energy: -291.635 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.712 local terms energy: -131.123608 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -358.133125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.133125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.133125 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.335 local terms energy: -121.165523 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -31.364 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -257.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.544970 (E_RNA) where: Base-Base interactions energy: -151.175 where: short stacking energy: -67.745 Base-Backbone interact. energy: -1.290 local terms energy: -105.079355 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -226.376363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.376363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.376363 (E_RNA) where: Base-Base interactions energy: -127.690 where: short stacking energy: -78.286 Base-Backbone interact. energy: -0.311 local terms energy: -98.376039 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -196.351019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.351019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.351019 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.808 local terms energy: -71.541832 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.575 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -131.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.940471 (E_RNA) where: Base-Base interactions energy: -52.510 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.480 local terms energy: -78.950263 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -4.143 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -465.292365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.292365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.292365 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.120 local terms energy: -151.666493 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -44.656 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: 440 Temperature: 0.950000 Total energy: -454.839725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.839725 (E_RNA) where: Base-Base interactions energy: -300.230 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.399 local terms energy: -154.210657 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -47.789 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -442.207354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.207354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.207354 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -131.384 Base-Backbone interact. energy: -1.136 local terms energy: -143.419363 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -41.224 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -397.246086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246086 (E_RNA) where: Base-Base interactions energy: -268.565 where: short stacking energy: -129.071 Base-Backbone interact. energy: -1.188 local terms energy: -127.492603 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -38.516 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -429.312466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.312466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.312466 (E_RNA) where: Base-Base interactions energy: -285.810 where: short stacking energy: -133.933 Base-Backbone interact. energy: -1.623 local terms energy: -141.879420 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -369.469436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469436 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.205 local terms energy: -128.877336 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.777 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -238.350837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.350837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.350837 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -79.604 Base-Backbone interact. energy: -1.290 local terms energy: -99.218426 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -228.159543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.159543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.159543 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.898 local terms energy: -91.530841 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -144.502273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.502273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.502273 (E_RNA) where: Base-Base interactions energy: -52.066 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.678 local terms energy: -91.757952 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -138.958461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.958461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.958461 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -40.526 Base-Backbone interact. energy: 6.554 local terms energy: -94.193267 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -465.913668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.913668 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -149.441 Base-Backbone interact. energy: -1.851 local terms energy: -148.228960 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -444.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.556627 (E_RNA) where: Base-Base interactions energy: -299.693 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.817 local terms energy: -144.045969 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.752 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -454.031277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.031277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.031277 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -139.470 Base-Backbone interact. energy: -1.808 local terms energy: -144.864181 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -405.705037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.705037 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.514 local terms energy: -124.968877 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -33.986 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -383.547562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.547562 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.444 local terms energy: -127.797350 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -34.537 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -371.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.378426 (E_RNA) where: Base-Base interactions energy: -242.377 where: short stacking energy: -125.072 Base-Backbone interact. energy: -1.365 local terms energy: -127.635862 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -33.194 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -256.871770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.871770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871770 (E_RNA) where: Base-Base interactions energy: -139.108 where: short stacking energy: -72.055 Base-Backbone interact. energy: -1.814 local terms energy: -115.949605 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -17.961 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -161.653342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.653342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.653342 (E_RNA) where: Base-Base interactions energy: -64.316 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.355 local terms energy: -96.983083 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -7.089 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -201.238047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.238047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.238047 (E_RNA) where: Base-Base interactions energy: -102.715 where: short stacking energy: -50.200 Base-Backbone interact. energy: -1.343 local terms energy: -97.179578 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -134.046553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.046553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.046553 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -43.697 Base-Backbone interact. energy: 1.045 local terms energy: -89.062262 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -459.905890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.905890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.905890 (E_RNA) where: Base-Base interactions energy: -309.905 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.550 local terms energy: -149.450267 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -459.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.924390 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -139.378 Base-Backbone interact. energy: -1.823 local terms energy: -153.269346 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.458 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: 442 Temperature: 1.000000 Total energy: -439.492894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.492894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.492894 (E_RNA) where: Base-Base interactions energy: -296.893 where: short stacking energy: -132.782 Base-Backbone interact. energy: -1.046 local terms energy: -141.553680 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -425.837314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.837314 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -117.572 Base-Backbone interact. energy: 0.329 local terms energy: -132.384814 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -380.099322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.099322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099322 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -130.440 Base-Backbone interact. energy: -1.120 local terms energy: -125.400873 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -34.241 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -383.799562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799562 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.185 local terms energy: -124.059479 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -266.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.099169 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -87.610 Base-Backbone interact. energy: -0.622 local terms energy: -107.104360 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -19.985 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -152.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.591476 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.290 local terms energy: -83.162671 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -154.218155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.218155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.218155 (E_RNA) where: Base-Base interactions energy: -63.759 where: short stacking energy: -47.174 Base-Backbone interact. energy: -2.320 local terms energy: -88.139607 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -218.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.912517 (E_RNA) where: Base-Base interactions energy: -121.323 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.381 local terms energy: -97.209127 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -4.099 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -453.525087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.525087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525087 (E_RNA) where: Base-Base interactions energy: -303.279 where: short stacking energy: -134.448 Base-Backbone interact. energy: -1.751 local terms energy: -148.495731 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -453.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775404 (E_RNA) where: Base-Base interactions energy: -303.167 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.785 local terms energy: -149.822431 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -437.844017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.844017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.844017 (E_RNA) where: Base-Base interactions energy: -299.098 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.577 local terms energy: -138.168659 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -39.239 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -429.686242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686242 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.737 local terms energy: -135.740904 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.222 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -396.005482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.005482 (E_RNA) where: Base-Base interactions energy: -263.792 where: short stacking energy: -126.262 Base-Backbone interact. energy: -1.103 local terms energy: -131.110179 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.764 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -393.112474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112474 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.059 local terms energy: -131.227611 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -256.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031020 (E_RNA) where: Base-Base interactions energy: -165.926 where: short stacking energy: -82.340 Base-Backbone interact. energy: -0.869 local terms energy: -89.235933 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -11.453 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: 443 Temperature: 1.250000 Total energy: -153.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.376403 (E_RNA) where: Base-Base interactions energy: -57.045 where: short stacking energy: -52.862 Base-Backbone interact. energy: 0.954 local terms energy: -97.285439 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -12.444 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -139.406954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.406954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.406954 (E_RNA) where: Base-Base interactions energy: -63.890 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.229 local terms energy: -75.288230 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -1.641 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -212.754002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.754002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.754002 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.147 local terms energy: -81.067152 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -465.093545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.093545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.093545 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -138.915 Base-Backbone interact. energy: -1.705 local terms energy: -153.761845 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -453.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.592682 (E_RNA) where: Base-Base interactions energy: -302.039 where: short stacking energy: -130.000 Base-Backbone interact. energy: -2.477 local terms energy: -149.077044 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.522 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: 444 Temperature: 1.000000 Total energy: -451.470122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.470122 (E_RNA) where: Base-Base interactions energy: -302.377 where: short stacking energy: -134.775 Base-Backbone interact. energy: -1.352 local terms energy: -147.741150 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.703 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -421.461587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.461587 (E_RNA) where: Base-Base interactions energy: -287.482 where: short stacking energy: -135.831 Base-Backbone interact. energy: -1.491 local terms energy: -132.488068 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.020 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -386.309237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.309237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.309237 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -117.125 Base-Backbone interact. energy: 1.962 local terms energy: -123.804171 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -380.987684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.987684 (E_RNA) where: Base-Base interactions energy: -244.330 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.037 local terms energy: -136.620694 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -245.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.007299 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -79.134 Base-Backbone interact. energy: 0.609 local terms energy: -94.978476 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -11.226 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -161.428548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.428548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.428548 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.424 local terms energy: -98.008771 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -14.573 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -188.990634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.990634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.990634 (E_RNA) where: Base-Base interactions energy: -104.156 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.312 local terms energy: -84.522140 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -162.067309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.067309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.067309 (E_RNA) where: Base-Base interactions energy: -65.168 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.122 local terms energy: -96.776895 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.874 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -456.448706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.448706 (E_RNA) where: Base-Base interactions energy: -308.489 where: short stacking energy: -136.501 Base-Backbone interact. energy: -1.875 local terms energy: -146.085040 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -40.749 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: 445 Temperature: 0.950000 Total energy: -453.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.080078 (E_RNA) where: Base-Base interactions energy: -306.891 where: short stacking energy: -142.045 Base-Backbone interact. energy: -1.390 local terms energy: -144.799520 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -46.477 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -444.064969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.064969 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.516 local terms energy: -139.152012 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -44.022 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -443.727542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727542 (E_RNA) where: Base-Base interactions energy: -294.231 where: short stacking energy: -122.084 Base-Backbone interact. energy: -2.512 local terms energy: -146.984628 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -400.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.510452 (E_RNA) where: Base-Base interactions energy: -272.009 where: short stacking energy: -122.596 Base-Backbone interact. energy: -1.181 local terms energy: -127.319875 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -376.931335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.931335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.931335 (E_RNA) where: Base-Base interactions energy: -258.641 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.448 local terms energy: -117.842250 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.249 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: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -257.069537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.069537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.069537 (E_RNA) where: Base-Base interactions energy: -158.275 where: short stacking energy: -85.024 Base-Backbone interact. energy: -1.109 local terms energy: -97.685009 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -159.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136411 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.234 local terms energy: -87.848215 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -150.912855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.912855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.912855 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -45.433 Base-Backbone interact. energy: 0.133 local terms energy: -70.116405 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -0.523 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -150.739417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.739417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.739417 (E_RNA) where: Base-Base interactions energy: -52.181 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.571 local terms energy: -97.987410 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: 0.891 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -460.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370324 (E_RNA) where: Base-Base interactions energy: -303.279 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.343 local terms energy: -156.748167 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -45.802 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -442.717153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.717153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.717153 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.776 local terms energy: -140.432545 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.374 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -447.398278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.398278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.398278 (E_RNA) where: Base-Base interactions energy: -294.929 where: short stacking energy: -142.031 Base-Backbone interact. energy: -2.174 local terms energy: -150.295615 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -44.356 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -436.503472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503472 (E_RNA) where: Base-Base interactions energy: -303.954 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.761 local terms energy: -131.787782 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.725 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -393.339924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.339924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.339924 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.743 local terms energy: -137.948836 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -373.678456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.678456 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.416 local terms energy: -126.764594 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -34.739 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -240.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.292448 (E_RNA) where: Base-Base interactions energy: -131.359 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.203 local terms energy: -108.730662 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -16.653 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -152.606830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.606830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.606830 (E_RNA) where: Base-Base interactions energy: -50.309 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.551 local terms energy: -101.746048 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -148.527595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.527595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.527595 (E_RNA) where: Base-Base interactions energy: -60.876 where: short stacking energy: -47.685 Base-Backbone interact. energy: -1.617 local terms energy: -86.035126 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -1.564 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -170.880390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.880390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.880390 (E_RNA) where: Base-Base interactions energy: -98.513 where: short stacking energy: -47.039 Base-Backbone interact. energy: -0.616 local terms energy: -71.751683 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: 1.971 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -459.316185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.316185 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.201 local terms energy: -150.755136 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -442.632844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.632844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.632844 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -129.043 Base-Backbone interact. energy: -1.761 local terms energy: -142.510485 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -42.187 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -438.324808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.324808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.324808 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.051 local terms energy: -142.806503 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.364 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -408.761949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.761949 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -134.905 Base-Backbone interact. energy: -1.211 local terms energy: -148.671058 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -39.753 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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -396.794153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.794153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.794153 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -120.527 Base-Backbone interact. energy: -1.878 local terms energy: -132.119965 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -382.894454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894454 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -128.141 Base-Backbone interact. energy: -3.412 local terms energy: -119.314959 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.406 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -292.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.355632 (E_RNA) where: Base-Base interactions energy: -192.554 where: short stacking energy: -84.156 Base-Backbone interact. energy: -0.122 local terms energy: -99.679741 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -169.994628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.994628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.994628 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -54.251 Base-Backbone interact. energy: -1.384 local terms energy: -100.366787 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -142.748406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.748406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.748406 (E_RNA) where: Base-Base interactions energy: -64.901 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.659 local terms energy: -77.188708 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -5.955 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -138.162619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.162619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.162619 (E_RNA) where: Base-Base interactions energy: -53.894 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.643 local terms energy: -83.625537 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -2.873 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -456.050437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.050437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050437 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -137.674 Base-Backbone interact. energy: -2.206 local terms energy: -144.691483 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -452.404562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.404562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.404562 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -142.239 Base-Backbone interact. energy: -2.284 local terms energy: -141.304883 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -414.539605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.539605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539605 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.383 local terms energy: -135.370695 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -439.155266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.155266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.155266 (E_RNA) where: Base-Base interactions energy: -294.746 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.711 local terms energy: -143.697579 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.207 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -420.286266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.286266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.286266 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.034 local terms energy: -142.037982 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.427 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -382.238531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.238531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.238531 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.601 local terms energy: -127.962789 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.665 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -285.058552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.058552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.058552 (E_RNA) where: Base-Base interactions energy: -185.263 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.178 local terms energy: -99.616794 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -186.795018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.795018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.795018 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -54.648 Base-Backbone interact. energy: 1.460 local terms energy: -95.694322 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -129.936045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.936045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.936045 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.164 local terms energy: -79.348000 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -134.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484888 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.279 local terms energy: -85.938426 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -1.847 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -468.186884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.186884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.186884 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -146.784 Base-Backbone interact. energy: -1.186 local terms energy: -153.762703 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.250 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -450.802544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.802544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.802544 (E_RNA) where: Base-Base interactions energy: -305.744 where: short stacking energy: -136.245 Base-Backbone interact. energy: -2.302 local terms energy: -142.756778 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.833 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -427.055234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.055234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.055234 (E_RNA) where: Base-Base interactions energy: -285.083 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.283 local terms energy: -141.688985 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -39.431 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -430.882716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.882716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.882716 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -130.370 Base-Backbone interact. energy: -2.234 local terms energy: -138.204641 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -434.253642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.253642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253642 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.779 local terms energy: -135.113295 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.843 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -335.355771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.355771 (E_RNA) where: Base-Base interactions energy: -221.163 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.383 local terms energy: -113.809939 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -32.963 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -275.085070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.085070 (E_RNA) where: Base-Base interactions energy: -166.796 where: short stacking energy: -75.304 Base-Backbone interact. energy: -1.321 local terms energy: -106.968168 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -17.907 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -163.764583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764583 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.111 local terms energy: -97.411457 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -8.301 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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -153.202417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.202417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.202417 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.419 local terms energy: -82.474663 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -5.358 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -117.648215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.648215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.648215 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -34.534 Base-Backbone interact. energy: 0.093 local terms energy: -81.257431 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -460.640369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.640369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.640369 (E_RNA) where: Base-Base interactions energy: -317.689 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.655 local terms energy: -142.296539 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -39.710 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -450.729321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.729321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729321 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -143.053 Base-Backbone interact. energy: -1.588 local terms energy: -139.753042 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -450.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.811975 (E_RNA) where: Base-Base interactions energy: -304.205 where: short stacking energy: -141.426 Base-Backbone interact. energy: -2.460 local terms energy: -144.146811 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -17.015 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -422.944990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.944990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.944990 (E_RNA) where: Base-Base interactions energy: -277.754 where: short stacking energy: -116.817 Base-Backbone interact. energy: -1.411 local terms energy: -143.779756 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -435.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.317429 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -130.616 Base-Backbone interact. energy: -1.043 local terms energy: -144.679815 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -338.039068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.039068 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -106.406 Base-Backbone interact. energy: -1.501 local terms energy: -110.650894 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -27.368 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -278.481696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.481696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.481696 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -87.088 Base-Backbone interact. energy: -1.420 local terms energy: -114.741676 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -20.498 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -143.326305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.326305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.326305 (E_RNA) where: Base-Base interactions energy: -48.128 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.858 local terms energy: -94.340284 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -8.700 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -145.898485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.898485 (E_RNA) where: Base-Base interactions energy: -50.815 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.206 local terms energy: -94.876917 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -144.576021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.576021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.576021 (E_RNA) where: Base-Base interactions energy: -54.130 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.165 local terms energy: -90.281909 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -457.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.131933 (E_RNA) where: Base-Base interactions energy: -315.317 where: short stacking energy: -144.543 Base-Backbone interact. energy: 0.257 local terms energy: -142.072186 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -469.308361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.308361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.308361 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.921 local terms energy: -147.443399 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -443.013775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.013775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.013775 (E_RNA) where: Base-Base interactions energy: -303.973 where: short stacking energy: -138.279 Base-Backbone interact. energy: -1.295 local terms energy: -137.745655 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -429.426417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.426417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.426417 (E_RNA) where: Base-Base interactions energy: -300.895 where: short stacking energy: -132.042 Base-Backbone interact. energy: -2.631 local terms energy: -125.900729 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -414.218082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.218082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.218082 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.621 local terms energy: -140.732806 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -340.979506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979506 (E_RNA) where: Base-Base interactions energy: -231.917 where: short stacking energy: -113.342 Base-Backbone interact. energy: -1.123 local terms energy: -107.939687 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -259.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.490780 (E_RNA) where: Base-Base interactions energy: -156.005 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.098 local terms energy: -103.387487 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -156.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.346091 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.292 local terms energy: -94.402363 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -160.768532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.768532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.768532 (E_RNA) where: Base-Base interactions energy: -69.580 where: short stacking energy: -62.982 Base-Backbone interact. energy: 0.036 local terms energy: -91.224609 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -12.858 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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -125.680758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.680758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.680758 (E_RNA) where: Base-Base interactions energy: -53.874 where: short stacking energy: -25.639 Base-Backbone interact. energy: -0.365 local terms energy: -71.441849 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: 10.562 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -457.910722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.910722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910722 (E_RNA) where: Base-Base interactions energy: -309.393 where: short stacking energy: -140.690 Base-Backbone interact. energy: -2.015 local terms energy: -146.502573 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -452.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.310085 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -133.529 Base-Backbone interact. energy: -2.297 local terms energy: -145.439624 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.572 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: 452 Temperature: 1.000000 Total energy: -433.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.146330 (E_RNA) where: Base-Base interactions energy: -306.962 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.187 local terms energy: -125.997040 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -445.317377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.317377 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -151.913 Base-Backbone interact. energy: -1.183 local terms energy: -136.422465 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -45.578 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: 452 Temperature: 1.100000 Total energy: -407.640994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.640994 (E_RNA) where: Base-Base interactions energy: -279.806 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.105 local terms energy: -126.730219 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -38.791 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -336.929035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.929035 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.942 local terms energy: -114.841280 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -235.511699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.511699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.511699 (E_RNA) where: Base-Base interactions energy: -131.011 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.405 local terms energy: -104.095663 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -15.380 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -145.788202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.788202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.788202 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -38.435 Base-Backbone interact. energy: 2.013 local terms energy: -80.868328 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -16.362 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -138.119141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.119141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.119141 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -52.590 Base-Backbone interact. energy: -0.318 local terms energy: -83.051920 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -4.949 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -135.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.020248 (E_RNA) where: Base-Base interactions energy: -57.049 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.458 local terms energy: -77.513213 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -2.513 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -448.451350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.451350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.451350 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.728 local terms energy: -137.969056 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.251 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -446.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.477893 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -145.985 Base-Backbone interact. energy: -1.013 local terms energy: -144.549391 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.803 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -425.859961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859961 (E_RNA) where: Base-Base interactions energy: -284.142 where: short stacking energy: -131.855 Base-Backbone interact. energy: -1.135 local terms energy: -140.583054 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.205 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -444.285934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.285934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.285934 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.893 local terms energy: -144.798328 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -43.502 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -414.506700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.506700 (E_RNA) where: Base-Base interactions energy: -286.868 where: short stacking energy: -132.329 Base-Backbone interact. energy: -1.137 local terms energy: -126.502541 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -39.622 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -359.305530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.305530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.305530 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -114.527 Base-Backbone interact. energy: 0.697 local terms energy: -124.714599 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -250.910257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.910257 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.673 local terms energy: -102.766226 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -143.995131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.995131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.995131 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -53.692 Base-Backbone interact. energy: -0.386 local terms energy: -80.417485 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -15.521 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -163.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.129294 (E_RNA) where: Base-Base interactions energy: -88.140 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.154 local terms energy: -74.835088 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: 9.548 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.425530 (E_RNA) where: Base-Base interactions energy: -46.167 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.149 local terms energy: -85.109324 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: 0.397 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -452.275276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.275276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.275276 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.164 local terms energy: -150.618073 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -36.295 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -456.259790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.259790 (E_RNA) where: Base-Base interactions energy: -304.613 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.619 local terms energy: -151.027805 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.524 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -444.471179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.471179 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.019 local terms energy: -136.892555 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -410.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.115467 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -119.210 Base-Backbone interact. energy: -1.163 local terms energy: -129.262385 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -385.694406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694406 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -128.372 Base-Backbone interact. energy: -1.073 local terms energy: -126.715206 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -415.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.058874 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.145 local terms energy: -136.322797 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -172.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.166585 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -68.142 Base-Backbone interact. energy: 0.801 local terms energy: -101.986687 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -15.236 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -210.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.976506 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -52.625 Base-Backbone interact. energy: -0.537 local terms energy: -94.883814 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -145.916263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916263 (E_RNA) where: Base-Base interactions energy: -62.231 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.791 local terms energy: -82.894616 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -123.583311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.583311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.583311 (E_RNA) where: Base-Base interactions energy: -55.694 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.308 local terms energy: -67.581934 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -0.307 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -455.622089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622089 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -144.297 Base-Backbone interact. energy: -1.701 local terms energy: -154.867607 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -42.129 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -454.700553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.700553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.700553 (E_RNA) where: Base-Base interactions energy: -302.495 where: short stacking energy: -137.692 Base-Backbone interact. energy: -1.574 local terms energy: -150.631453 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -42.667 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -446.985366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.985366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.985366 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -140.882 Base-Backbone interact. energy: 1.003 local terms energy: -143.894547 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -449.030906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.030906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030906 (E_RNA) where: Base-Base interactions energy: -305.560 where: short stacking energy: -139.905 Base-Backbone interact. energy: -1.029 local terms energy: -142.441520 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.236 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -409.379588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.379588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.379588 (E_RNA) where: Base-Base interactions energy: -279.558 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.715 local terms energy: -129.106216 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -415.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330355 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.931 local terms energy: -122.188229 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -154.876795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.876795 (E_RNA) where: Base-Base interactions energy: -77.201 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.224 local terms energy: -77.452208 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -5.423 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -160.032864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.032864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.032864 (E_RNA) where: Base-Base interactions energy: -80.280 where: short stacking energy: -34.469 Base-Backbone interact. energy: -1.090 local terms energy: -78.662701 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -167.639847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.639847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.639847 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.888 local terms energy: -74.785190 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.126 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -133.925203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.925203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.925203 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.633 local terms energy: -87.168784 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 3.913 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -473.358835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.358835 (E_RNA) where: Base-Base interactions energy: -320.593 where: short stacking energy: -148.997 Base-Backbone interact. energy: -2.001 local terms energy: -150.764275 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.992 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -450.574778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.574778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.574778 (E_RNA) where: Base-Base interactions energy: -302.307 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.400 local terms energy: -147.868091 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.622 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -452.594277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594277 (E_RNA) where: Base-Base interactions energy: -307.837 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.502 local terms energy: -144.255471 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -434.933454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.933454 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.791 local terms energy: -139.633735 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -21.891 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -444.131314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.131314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131314 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -136.941 Base-Backbone interact. energy: -2.090 local terms energy: -131.347516 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -38.860 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -388.733685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.733685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.733685 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -121.854 Base-Backbone interact. energy: -1.241 local terms energy: -132.254986 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -238.328540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.328540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.328540 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -71.628 Base-Backbone interact. energy: -0.824 local terms energy: -108.295255 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -9.291 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -158.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.386482 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -48.208 Base-Backbone interact. energy: 0.523 local terms energy: -83.078982 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -136.078785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.078785 (E_RNA) where: Base-Base interactions energy: -50.342 where: short stacking energy: -47.532 Base-Backbone interact. energy: -1.063 local terms energy: -84.673020 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -142.309216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.309216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.309216 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -43.762 Base-Backbone interact. energy: -0.703 local terms energy: -63.924902 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -464.409959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409959 (E_RNA) where: Base-Base interactions energy: -314.907 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.249 local terms energy: -149.752087 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -43.681 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -447.445223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.445223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.445223 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -144.721 Base-Backbone interact. energy: -1.158 local terms energy: -140.718822 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.807 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: 457 Temperature: 1.000000 Total energy: -443.730690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.730690 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -127.882 Base-Backbone interact. energy: -1.325 local terms energy: -140.818340 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -37.342 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -423.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.366672 (E_RNA) where: Base-Base interactions energy: -296.057 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.096 local terms energy: -127.214561 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -34.962 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -427.566296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.566296 (E_RNA) where: Base-Base interactions energy: -297.858 where: short stacking energy: -128.054 Base-Backbone interact. energy: -1.336 local terms energy: -128.372052 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -367.815945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.815945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.815945 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.512 local terms energy: -126.773502 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -241.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.590456 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -80.599 Base-Backbone interact. energy: 1.975 local terms energy: -105.174107 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -145.918813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.918813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.918813 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -55.957 Base-Backbone interact. energy: 1.537 local terms energy: -91.298702 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -20.074 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -155.703623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.703623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.703623 (E_RNA) where: Base-Base interactions energy: -67.518 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.663 local terms energy: -87.522053 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -171.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.526162 (E_RNA) where: Base-Base interactions energy: -95.165 where: short stacking energy: -66.249 Base-Backbone interact. energy: 1.653 local terms energy: -78.014319 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -459.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.902392 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.506 local terms energy: -153.041658 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.256 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -445.046449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046449 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.837 local terms energy: -145.252109 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -41.067 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: 458 Temperature: 1.000000 Total energy: -432.645425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.645425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.645425 (E_RNA) where: Base-Base interactions energy: -298.141 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.844 local terms energy: -133.661216 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -432.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.792261 (E_RNA) where: Base-Base interactions energy: -291.340 where: short stacking energy: -130.703 Base-Backbone interact. energy: -1.120 local terms energy: -140.332520 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -434.405922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.405922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.405922 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -128.197 Base-Backbone interact. energy: -3.300 local terms energy: -139.000375 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -367.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.485596 (E_RNA) where: Base-Base interactions energy: -240.571 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.989 local terms energy: -125.925435 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -186.982781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.982781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.982781 (E_RNA) where: Base-Base interactions energy: -110.370 where: short stacking energy: -60.492 Base-Backbone interact. energy: 2.029 local terms energy: -78.641821 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -229.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.269523 (E_RNA) where: Base-Base interactions energy: -135.432 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.319 local terms energy: -93.517912 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -14.635 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -141.166135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.166135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.166135 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.286 local terms energy: -83.791024 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -117.435400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.435400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.435400 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.178 local terms energy: -81.963205 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.333 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: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -474.278271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.278271 (E_RNA) where: Base-Base interactions energy: -317.023 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.409 local terms energy: -156.845591 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -441.815440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.815440 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.146 local terms energy: -133.559672 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -457.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.920761 (E_RNA) where: Base-Base interactions energy: -320.783 where: short stacking energy: -143.337 Base-Backbone interact. energy: -1.908 local terms energy: -135.229960 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -45.340 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -436.316457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.316457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316457 (E_RNA) where: Base-Base interactions energy: -299.928 where: short stacking energy: -135.827 Base-Backbone interact. energy: -1.457 local terms energy: -134.931139 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -427.963901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.963901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.963901 (E_RNA) where: Base-Base interactions energy: -294.303 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.133 local terms energy: -133.528152 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -368.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.526428 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.094 local terms energy: -136.283012 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -35.305 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -229.647526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647526 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.436 local terms energy: -95.171427 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -166.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.350317 (E_RNA) where: Base-Base interactions energy: -66.207 where: short stacking energy: -46.329 Base-Backbone interact. energy: -1.535 local terms energy: -98.608646 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -235.339455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.339455 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.981 local terms energy: -97.700709 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -145.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.811155 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -50.303 Base-Backbone interact. energy: -0.677 local terms energy: -84.854511 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -2.756 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -465.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000408 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -146.344 Base-Backbone interact. energy: -1.748 local terms energy: -153.451103 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.073 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -440.429896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.429896 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.670 local terms energy: -136.332762 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.408 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: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -443.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.817309 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -131.955 Base-Backbone interact. energy: -2.066 local terms energy: -138.805450 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.778 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -430.609528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.609528 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -136.614 Base-Backbone interact. energy: -1.345 local terms energy: -128.752653 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -421.638059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.638059 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.875 local terms energy: -133.205427 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -41.221 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: 460 Temperature: 1.150000 Total energy: -376.278254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278254 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.049 local terms energy: -120.245614 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.164 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -266.207525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207525 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.523 local terms energy: -104.107396 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -213.588141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.588141 (E_RNA) where: Base-Base interactions energy: -128.036 where: short stacking energy: -85.019 Base-Backbone interact. energy: -1.636 local terms energy: -83.916212 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -134.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.937828 (E_RNA) where: Base-Base interactions energy: -59.040 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.616 local terms energy: -75.281626 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -214.696636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.696636 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -62.327 Base-Backbone interact. energy: -2.953 local terms energy: -94.035901 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -461.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466232 (E_RNA) where: Base-Base interactions energy: -315.409 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.416 local terms energy: -144.641530 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -451.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.316914 (E_RNA) where: Base-Base interactions energy: -298.925 where: short stacking energy: -136.653 Base-Backbone interact. energy: -1.898 local terms energy: -150.494097 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -429.565577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.565577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.565577 (E_RNA) where: Base-Base interactions energy: -288.624 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.536 local terms energy: -140.405719 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -426.285084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.285084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285084 (E_RNA) where: Base-Base interactions energy: -290.043 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.259 local terms energy: -135.982914 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -35.680 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -422.092637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.092637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.092637 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.127 local terms energy: -145.025993 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -344.394286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394286 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.762 local terms energy: -126.619183 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -266.665054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.665054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.665054 (E_RNA) where: Base-Base interactions energy: -166.159 where: short stacking energy: -83.478 Base-Backbone interact. energy: 0.065 local terms energy: -100.570176 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -240.701456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701456 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.939 local terms energy: -98.868416 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -153.044309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.044309 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.419 local terms energy: -87.735196 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -200.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.511227 (E_RNA) where: Base-Base interactions energy: -122.089 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.766 local terms energy: -77.656671 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -470.687204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.687204 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.245 local terms energy: -157.812509 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -43.174 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -456.612848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.612848 (E_RNA) where: Base-Base interactions energy: -299.571 where: short stacking energy: -136.981 Base-Backbone interact. energy: -1.787 local terms energy: -155.254438 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -42.727 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -433.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.256126 (E_RNA) where: Base-Base interactions energy: -296.893 where: short stacking energy: -130.102 Base-Backbone interact. energy: 0.152 local terms energy: -136.514628 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -41.215 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: 462 Temperature: 1.050000 Total energy: -421.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.605123 (E_RNA) where: Base-Base interactions energy: -282.842 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.795 local terms energy: -137.967900 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.174 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -367.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.380748 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.334 local terms energy: -125.244752 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -24.371 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -400.005917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.005917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.005917 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.413 local terms energy: -134.724578 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -35.358 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -259.135907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.135907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.135907 (E_RNA) where: Base-Base interactions energy: -166.769 where: short stacking energy: -95.289 Base-Backbone interact. energy: -1.106 local terms energy: -91.261044 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -242.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943686 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.174 local terms energy: -94.693231 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -17.338 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -189.916966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.916966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.916966 (E_RNA) where: Base-Base interactions energy: -101.589 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.793 local terms energy: -87.534897 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -124.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.883963 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -42.462 Base-Backbone interact. energy: -1.411 local terms energy: -80.470185 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -470.616669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.616669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616669 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -142.104 Base-Backbone interact. energy: -2.646 local terms energy: -156.765734 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -449.723405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.723405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.723405 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -138.701 Base-Backbone interact. energy: -1.818 local terms energy: -151.617932 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -458.535533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.535533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535533 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.796 local terms energy: -151.778467 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -43.152 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: 463 Temperature: 1.050000 Total energy: -383.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.161504 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.326 local terms energy: -137.072855 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.994 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -396.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.194433 (E_RNA) where: Base-Base interactions energy: -266.863 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.694 local terms energy: -128.637317 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -390.587181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.587181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.587181 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.674 local terms energy: -122.976929 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -34.536 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -249.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.953307 (E_RNA) where: Base-Base interactions energy: -154.597 where: short stacking energy: -72.985 Base-Backbone interact. energy: -1.195 local terms energy: -94.161909 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -12.313 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -205.971520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.971520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.971520 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -69.249 Base-Backbone interact. energy: 2.039 local terms energy: -79.816922 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -232.734598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734598 (E_RNA) where: Base-Base interactions energy: -142.311 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.159 local terms energy: -90.582472 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -14.058 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -141.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.759834 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.296 local terms energy: -87.725796 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -467.522157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.522157 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.574 local terms energy: -151.364460 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.230 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -440.289362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.289362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.289362 (E_RNA) where: Base-Base interactions energy: -289.434 where: short stacking energy: -145.657 Base-Backbone interact. energy: -2.065 local terms energy: -148.790096 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -443.833979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.833979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.833979 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.452 local terms energy: -138.143382 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -385.083625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083625 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.574 local terms energy: -130.943727 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -390.042119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042119 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -106.759 Base-Backbone interact. energy: -2.433 local terms energy: -126.519023 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -414.679274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.679274 (E_RNA) where: Base-Base interactions energy: -279.835 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.510 local terms energy: -134.333822 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -38.902 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -250.464867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.464867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.464867 (E_RNA) where: Base-Base interactions energy: -148.851 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.924 local terms energy: -100.689538 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -13.333 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -216.840029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.840029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.840029 (E_RNA) where: Base-Base interactions energy: -113.479 where: short stacking energy: -71.119 Base-Backbone interact. energy: -1.088 local terms energy: -102.272331 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -16.344 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -202.087909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.087909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.087909 (E_RNA) where: Base-Base interactions energy: -107.557 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.335 local terms energy: -94.196531 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -6.406 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: 464 Temperature: 1.350000 Total energy: -152.613564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.613564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.613564 (E_RNA) where: Base-Base interactions energy: -61.027 where: short stacking energy: -46.051 Base-Backbone interact. energy: 0.397 local terms energy: -91.983835 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -464.115472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115472 (E_RNA) where: Base-Base interactions energy: -315.834 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.393 local terms energy: -147.889106 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.401 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: 465 Temperature: 0.950000 Total energy: -451.120791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.120791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.120791 (E_RNA) where: Base-Base interactions energy: -307.625 where: short stacking energy: -142.624 Base-Backbone interact. energy: -3.327 local terms energy: -140.168659 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -41.630 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: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -433.906474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.906474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.906474 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.993 local terms energy: -136.116360 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -413.441988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.441988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.441988 (E_RNA) where: Base-Base interactions energy: -278.981 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.580 local terms energy: -133.881389 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -40.980 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -360.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.325910 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -117.301 Base-Backbone interact. energy: -1.531 local terms energy: -118.731207 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -27.683 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -397.662642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.662642 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -123.741 Base-Backbone interact. energy: -1.073 local terms energy: -131.990509 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -247.248048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.248048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.248048 (E_RNA) where: Base-Base interactions energy: -140.219 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.010 local terms energy: -107.019526 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -13.958 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -236.206833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.206833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.206833 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -72.811 Base-Backbone interact. energy: 0.031 local terms energy: -87.128998 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -187.132085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.132085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.132085 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.352 local terms energy: -76.692650 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -126.847130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.847130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.847130 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -34.517 Base-Backbone interact. energy: -0.222 local terms energy: -85.876776 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -6.973 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -469.813263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813263 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -143.220 Base-Backbone interact. energy: -1.121 local terms energy: -157.204175 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.216 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -439.844622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.844622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844622 (E_RNA) where: Base-Base interactions energy: -307.546 where: short stacking energy: -135.485 Base-Backbone interact. energy: -1.526 local terms energy: -130.772484 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.944 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -451.488235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.488235 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -135.534 Base-Backbone interact. energy: -2.013 local terms energy: -147.900080 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -435.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.044993 (E_RNA) where: Base-Base interactions energy: -290.644 where: short stacking energy: -135.680 Base-Backbone interact. energy: -1.546 local terms energy: -142.854711 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -388.067050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067050 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.586 local terms energy: -126.277006 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -334.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438206 (E_RNA) where: Base-Base interactions energy: -228.070 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.141 local terms energy: -106.227367 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -267.153842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.153842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.153842 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -79.195 Base-Backbone interact. energy: 0.297 local terms energy: -102.511119 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -16.809 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -193.596563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.596563 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.643 local terms energy: -100.086337 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -6.161 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -160.082053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.082053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.082053 (E_RNA) where: Base-Base interactions energy: -88.717 where: short stacking energy: -43.865 Base-Backbone interact. energy: -0.483 local terms energy: -70.882330 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: 6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -118.147716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147716 (E_RNA) where: Base-Base interactions energy: -43.487 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.233 local terms energy: -74.428305 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -3.158 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -467.380555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.380555 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -149.317 Base-Backbone interact. energy: -2.622 local terms energy: -148.865821 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -43.710 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: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -459.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636273 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.007 local terms energy: -148.097698 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.002 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -432.865018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.865018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.865018 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.536 local terms energy: -140.919163 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.924 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -412.219256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219256 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -123.314 Base-Backbone interact. energy: -1.679 local terms energy: -142.086698 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -38.956 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -433.541395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.541395 (E_RNA) where: Base-Base interactions energy: -302.410 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.979 local terms energy: -130.152238 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -347.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.963254 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -125.731 Base-Backbone interact. energy: -0.582 local terms energy: -119.103633 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -281.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.786465 (E_RNA) where: Base-Base interactions energy: -168.610 where: short stacking energy: -76.248 Base-Backbone interact. energy: 0.204 local terms energy: -113.380846 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -149.052250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.052250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.052250 (E_RNA) where: Base-Base interactions energy: -72.293 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.076 local terms energy: -76.683802 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -147.381415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381415 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.348 local terms energy: -78.473323 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -3.100 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -126.045584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.045584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.045584 (E_RNA) where: Base-Base interactions energy: -54.466 where: short stacking energy: -53.718 Base-Backbone interact. energy: 2.194 local terms energy: -73.773719 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.927 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -462.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.678884 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.622 local terms energy: -152.935658 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.558 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -461.167301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.167301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.167301 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.218 local terms energy: -151.433125 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -45.351 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -405.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.251173 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -128.447 Base-Backbone interact. energy: -1.958 local terms energy: -129.931539 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -36.326 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -430.315090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.315090 (E_RNA) where: Base-Base interactions energy: -278.457 where: short stacking energy: -121.113 Base-Backbone interact. energy: -1.275 local terms energy: -150.582801 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -433.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.961005 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -139.798 Base-Backbone interact. energy: -1.421 local terms energy: -140.411287 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -352.621214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.621214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.621214 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -102.826 Base-Backbone interact. energy: -1.070 local terms energy: -132.094219 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -31.030 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -294.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.615946 (E_RNA) where: Base-Base interactions energy: -189.931 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.431 local terms energy: -104.253794 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.754 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -144.763094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.763094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.763094 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -53.214 Base-Backbone interact. energy: -1.386 local terms energy: -86.838571 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -2.308 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: 468 Temperature: 1.300000 Total energy: -130.757645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.757645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.757645 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.168 local terms energy: -83.612454 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -6.129 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -141.816710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.816710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.816710 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.564 local terms energy: -86.238012 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -459.326368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.326368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326368 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.011 local terms energy: -157.781990 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -43.918 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -455.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.281796 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -141.951 Base-Backbone interact. energy: -1.641 local terms energy: -141.683898 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -43.321 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -408.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.744483 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -129.764 Base-Backbone interact. energy: -1.753 local terms energy: -142.862169 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -438.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.997225 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.073 local terms energy: -144.825608 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.211 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -433.114690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.114690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.114690 (E_RNA) where: Base-Base interactions energy: -291.281 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.034 local terms energy: -141.799190 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -42.857 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -287.022152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.022152 (E_RNA) where: Base-Base interactions energy: -173.219 where: short stacking energy: -82.209 Base-Backbone interact. energy: 0.226 local terms energy: -114.029476 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -19.085 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -350.302047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.302047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.302047 (E_RNA) where: Base-Base interactions energy: -223.913 where: short stacking energy: -110.327 Base-Backbone interact. energy: 1.038 local terms energy: -127.427329 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -26.564 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -137.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.444266 (E_RNA) where: Base-Base interactions energy: -55.844 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.454 local terms energy: -81.146180 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -149.166843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.166843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.166843 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -44.232 Base-Backbone interact. energy: 1.214 local terms energy: -85.338198 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -130.719873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.719873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.719873 (E_RNA) where: Base-Base interactions energy: -53.042 where: short stacking energy: -53.042 Base-Backbone interact. energy: -0.734 local terms energy: -76.944006 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -460.110693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.110693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110693 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -135.953 Base-Backbone interact. energy: -1.010 local terms energy: -151.767817 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -448.440343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.440343 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -141.870 Base-Backbone interact. energy: -1.035 local terms energy: -154.892661 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -452.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.400408 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -135.709 Base-Backbone interact. energy: 2.106 local terms energy: -152.976446 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -406.058721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.058721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.058721 (E_RNA) where: Base-Base interactions energy: -267.244 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.852 local terms energy: -137.963047 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.170 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -427.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.926878 (E_RNA) where: Base-Base interactions energy: -284.098 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.169 local terms energy: -143.660042 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.857 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -303.083845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.083845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.083845 (E_RNA) where: Base-Base interactions energy: -182.466 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.182 local terms energy: -120.435758 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -359.301464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.301464 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.563 local terms energy: -120.308957 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -25.455 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -149.296882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.296882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.296882 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.484 local terms energy: -96.313602 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -141.682225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.682225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.682225 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -34.086 Base-Backbone interact. energy: -0.560 local terms energy: -89.878439 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -4.170 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: 470 Temperature: 1.350000 Total energy: -123.750076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.750076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.750076 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -33.259 Base-Backbone interact. energy: -0.875 local terms energy: -74.918484 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -460.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309422 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -138.695 Base-Backbone interact. energy: -1.270 local terms energy: -146.033914 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -456.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.668503 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -148.834 Base-Backbone interact. energy: -1.829 local terms energy: -146.292897 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -452.694274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.694274 (E_RNA) where: Base-Base interactions energy: -309.684 where: short stacking energy: -134.345 Base-Backbone interact. energy: 0.715 local terms energy: -143.725724 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -432.119482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.119482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119482 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -145.598 Base-Backbone interact. energy: 0.536 local terms energy: -135.766269 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -386.776631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776631 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.435 local terms energy: -133.389348 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -34.847 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: 471 Temperature: 1.150000 Total energy: -366.012276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.012276 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -113.246 Base-Backbone interact. energy: -1.218 local terms energy: -134.545991 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.740 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -311.435163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.435163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435163 (E_RNA) where: Base-Base interactions energy: -202.241 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.363 local terms energy: -108.831304 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -165.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.914403 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -65.807 Base-Backbone interact. energy: 1.332 local terms energy: -98.828229 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -2.500 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: 471 Temperature: 1.300000 Total energy: -132.615300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.615300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.615300 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -41.631 Base-Backbone interact. energy: 0.866 local terms energy: -89.940331 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -129.537262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.537262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.537262 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -45.407 Base-Backbone interact. energy: 0.548 local terms energy: -72.743804 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -4.363 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -466.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640700 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.006 local terms energy: -154.368262 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.596 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -444.934436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.934436 (E_RNA) where: Base-Base interactions energy: -308.903 where: short stacking energy: -139.137 Base-Backbone interact. energy: -2.465 local terms energy: -133.566064 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -438.552330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.552330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.552330 (E_RNA) where: Base-Base interactions energy: -303.302 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.027 local terms energy: -135.222511 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.548 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -440.163976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.163976 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -131.170 Base-Backbone interact. energy: -1.844 local terms energy: -144.010621 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -414.232296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232296 (E_RNA) where: Base-Base interactions energy: -277.857 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.917 local terms energy: -137.292309 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -353.955136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.955136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.955136 (E_RNA) where: Base-Base interactions energy: -221.034 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.497 local terms energy: -132.424069 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -296.753735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.753735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753735 (E_RNA) where: Base-Base interactions energy: -178.246 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.259 local terms energy: -118.248270 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -142.046099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.046099 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -50.679 Base-Backbone interact. energy: -0.200 local terms energy: -86.794883 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -8.890 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -175.936784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.936784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.936784 (E_RNA) where: Base-Base interactions energy: -87.331 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.194 local terms energy: -88.411704 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -13.605 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -138.431097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.431097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.431097 (E_RNA) where: Base-Base interactions energy: -54.682 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.422 local terms energy: -83.327760 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -457.417239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.417239 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.120 local terms energy: -141.834044 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -450.661168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.661168 (E_RNA) where: Base-Base interactions energy: -302.523 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.220 local terms energy: -147.918518 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -453.717363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.717363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.717363 (E_RNA) where: Base-Base interactions energy: -300.888 where: short stacking energy: -135.762 Base-Backbone interact. energy: -2.716 local terms energy: -150.113880 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -44.132 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -439.314150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.314150 (E_RNA) where: Base-Base interactions energy: -294.222 where: short stacking energy: -136.566 Base-Backbone interact. energy: -1.103 local terms energy: -143.988808 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.367 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -417.663009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.663009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.663009 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -122.352 Base-Backbone interact. energy: -1.341 local terms energy: -134.529852 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -380.745952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745952 (E_RNA) where: Base-Base interactions energy: -252.426 where: short stacking energy: -132.858 Base-Backbone interact. energy: 1.214 local terms energy: -129.533591 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -40.005 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -295.588939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.588939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.588939 (E_RNA) where: Base-Base interactions energy: -184.368 where: short stacking energy: -94.995 Base-Backbone interact. energy: 2.457 local terms energy: -113.677941 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -21.403 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -153.193504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.193504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.193504 (E_RNA) where: Base-Base interactions energy: -59.532 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.197 local terms energy: -93.465079 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 3.591 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -145.107532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.107532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.107532 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.203 local terms energy: -75.968080 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -123.550979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.550979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.550979 (E_RNA) where: Base-Base interactions energy: -47.375 where: short stacking energy: -40.694 Base-Backbone interact. energy: 0.287 local terms energy: -76.462799 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 3.506 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: 474 Temperature: 0.900000 Total energy: -458.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.183806 (E_RNA) where: Base-Base interactions energy: -307.934 where: short stacking energy: -140.554 Base-Backbone interact. energy: -1.292 local terms energy: -148.957898 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -42.822 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -455.338017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.338017 (E_RNA) where: Base-Base interactions energy: -305.362 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.921 local terms energy: -149.055346 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -442.254382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.254382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.254382 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -131.081 Base-Backbone interact. energy: -1.662 local terms energy: -140.767713 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -439.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808005 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.926 local terms energy: -138.146492 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -368.708107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.708107 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.810 local terms energy: -128.505885 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -30.998 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -414.015252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.015252 (E_RNA) where: Base-Base interactions energy: -280.337 where: short stacking energy: -119.466 Base-Backbone interact. energy: -2.096 local terms energy: -131.582624 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -39.747 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -281.901584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.901584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.901584 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.220 local terms energy: -101.866722 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -165.630510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.630510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.630510 (E_RNA) where: Base-Base interactions energy: -77.766 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.360 local terms energy: -87.504231 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -2.454 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -135.395129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.395129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.395129 (E_RNA) where: Base-Base interactions energy: -62.464 where: short stacking energy: -61.453 Base-Backbone interact. energy: 1.082 local terms energy: -74.013421 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 1.402 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -147.223689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.223689 (E_RNA) where: Base-Base interactions energy: -69.160 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.384 local terms energy: -77.679210 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -463.466406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.466406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466406 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.225 local terms energy: -154.410778 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -45.165 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -449.706395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.706395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.706395 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -132.867 Base-Backbone interact. energy: -1.260 local terms energy: -138.273342 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -41.490 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -441.099109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.099109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.099109 (E_RNA) where: Base-Base interactions energy: -295.585 where: short stacking energy: -132.013 Base-Backbone interact. energy: 1.202 local terms energy: -146.715881 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -42.208 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -409.364934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.364934 (E_RNA) where: Base-Base interactions energy: -280.915 where: short stacking energy: -117.711 Base-Backbone interact. energy: 0.189 local terms energy: -128.638339 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -356.330860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.330860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330860 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -113.303 Base-Backbone interact. energy: -1.010 local terms energy: -123.095520 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.785 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -397.043113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.043113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.043113 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -127.359 Base-Backbone interact. energy: -1.111 local terms energy: -134.238102 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -42.117 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -287.631390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.631390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.631390 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.767 local terms energy: -117.528936 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -21.040 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -145.117709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.117709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.117709 (E_RNA) where: Base-Base interactions energy: -57.656 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.324 local terms energy: -87.137385 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -9.283 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -170.521080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.521080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.521080 (E_RNA) where: Base-Base interactions energy: -71.429 where: short stacking energy: -40.513 Base-Backbone interact. energy: -0.229 local terms energy: -98.863596 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -9.864 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: 475 Temperature: 1.350000 Total energy: -117.134437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.134437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.134437 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.472 local terms energy: -83.472551 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: 5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -466.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.973485 (E_RNA) where: Base-Base interactions energy: -313.007 where: short stacking energy: -148.658 Base-Backbone interact. energy: -1.711 local terms energy: -152.255294 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -443.703012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.703012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.703012 (E_RNA) where: Base-Base interactions energy: -315.334 where: short stacking energy: -137.242 Base-Backbone interact. energy: -1.387 local terms energy: -126.982302 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -418.477532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.477532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.477532 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.994 local terms energy: -123.213441 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.837 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -424.396077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.396077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.396077 (E_RNA) where: Base-Base interactions energy: -282.951 where: short stacking energy: -130.240 Base-Backbone interact. energy: -2.181 local terms energy: -139.263559 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -42.349 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: 476 Temperature: 1.100000 Total energy: -418.237152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.237152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237152 (E_RNA) where: Base-Base interactions energy: -287.564 where: short stacking energy: -127.414 Base-Backbone interact. energy: -1.281 local terms energy: -129.392141 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -353.519252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.519252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.519252 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.674 local terms energy: -118.944874 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -26.244 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -300.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035485 (E_RNA) where: Base-Base interactions energy: -175.500 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.697 local terms energy: -123.838392 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -149.548310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.548310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.548310 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.197 local terms energy: -91.282851 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -126.454765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454765 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.548 local terms energy: -74.222248 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -123.660715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.660715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.660715 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.322 local terms energy: -77.160773 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -460.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.308092 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -138.557 Base-Backbone interact. energy: -1.584 local terms energy: -154.050540 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -449.891906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.891906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891906 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.298 local terms energy: -150.842483 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -444.983269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983269 (E_RNA) where: Base-Base interactions energy: -307.436 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.621 local terms energy: -136.926358 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -43.314 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -436.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.004866 (E_RNA) where: Base-Base interactions energy: -299.872 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.174 local terms energy: -135.958947 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -420.457259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.457259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.457259 (E_RNA) where: Base-Base interactions energy: -284.028 where: short stacking energy: -128.708 Base-Backbone interact. energy: -1.370 local terms energy: -135.059549 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -359.450151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.450151 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.002 local terms energy: -114.097190 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -28.514 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: 477 Temperature: 1.200000 Total energy: -259.007894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007894 (E_RNA) where: Base-Base interactions energy: -146.654 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.350 local terms energy: -112.004314 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -15.445 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -191.063493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.063493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.063493 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -63.130 Base-Backbone interact. energy: -2.150 local terms energy: -102.463797 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -9.961 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -153.082294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.082294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.082294 (E_RNA) where: Base-Base interactions energy: -58.774 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.275 local terms energy: -94.033249 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -126.736785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.736785 (E_RNA) where: Base-Base interactions energy: -48.946 where: short stacking energy: -37.878 Base-Backbone interact. energy: 2.059 local terms energy: -79.850216 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -460.976925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976925 (E_RNA) where: Base-Base interactions energy: -317.197 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.951 local terms energy: -142.828607 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -450.858008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.858008 (E_RNA) where: Base-Base interactions energy: -310.818 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.655 local terms energy: -139.385209 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.078 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -442.089997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.089997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.089997 (E_RNA) where: Base-Base interactions energy: -304.074 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.722 local terms energy: -137.293580 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -433.536913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.536913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.536913 (E_RNA) where: Base-Base interactions energy: -289.648 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.717 local terms energy: -142.171336 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -37.520 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: 478 Temperature: 1.100000 Total energy: -418.732029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.732029 (E_RNA) where: Base-Base interactions energy: -300.253 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.882 local terms energy: -117.597536 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.105 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -363.797163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797163 (E_RNA) where: Base-Base interactions energy: -240.253 where: short stacking energy: -120.504 Base-Backbone interact. energy: -1.323 local terms energy: -122.221578 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -29.475 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -269.542550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.542550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.542550 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.134 local terms energy: -106.373084 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -170.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.549258 (E_RNA) where: Base-Base interactions energy: -68.287 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.249 local terms energy: -102.013602 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.004 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -141.124725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.124725 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -27.121 Base-Backbone interact. energy: 1.292 local terms energy: -87.689260 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -135.086772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.086772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.086772 (E_RNA) where: Base-Base interactions energy: -50.876 where: short stacking energy: -50.983 Base-Backbone interact. energy: -0.311 local terms energy: -83.899993 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -470.329641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329641 (E_RNA) where: Base-Base interactions energy: -318.236 where: short stacking energy: -142.382 Base-Backbone interact. energy: -2.265 local terms energy: -149.828931 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -456.489116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.489116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.489116 (E_RNA) where: Base-Base interactions energy: -310.526 where: short stacking energy: -132.980 Base-Backbone interact. energy: -3.975 local terms energy: -141.988542 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -41.839 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -444.315619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315619 (E_RNA) where: Base-Base interactions energy: -300.936 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.061 local terms energy: -143.318227 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -455.581306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.581306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.581306 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -138.875 Base-Backbone interact. energy: -1.387 local terms energy: -152.447250 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.063 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -419.944023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.944023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.944023 (E_RNA) where: Base-Base interactions energy: -285.823 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.829 local terms energy: -133.291160 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -37.576 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: 479 Temperature: 1.150000 Total energy: -349.838107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.838107 (E_RNA) where: Base-Base interactions energy: -233.785 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.694 local terms energy: -115.359661 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -30.001 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -291.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.107060 (E_RNA) where: Base-Base interactions energy: -170.563 where: short stacking energy: -83.206 Base-Backbone interact. energy: -1.543 local terms energy: -119.001153 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -155.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.786398 (E_RNA) where: Base-Base interactions energy: -71.578 where: short stacking energy: -51.074 Base-Backbone interact. energy: -0.781 local terms energy: -83.428021 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -154.318320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.318320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.318320 (E_RNA) where: Base-Base interactions energy: -70.196 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.368 local terms energy: -83.754463 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -137.891239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.891239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.891239 (E_RNA) where: Base-Base interactions energy: -57.678 where: short stacking energy: -57.372 Base-Backbone interact. energy: 0.319 local terms energy: -80.532111 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -456.651634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651634 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.647 local terms energy: -154.660596 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -42.972 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -463.997279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.997279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.997279 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -142.397 Base-Backbone interact. energy: -1.933 local terms energy: -148.638404 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.833 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -448.185419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.185419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.185419 (E_RNA) where: Base-Base interactions energy: -302.453 where: short stacking energy: -140.597 Base-Backbone interact. energy: -2.593 local terms energy: -143.139137 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -41.584 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -443.552916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.552916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.552916 (E_RNA) where: Base-Base interactions energy: -302.176 where: short stacking energy: -135.675 Base-Backbone interact. energy: -1.621 local terms energy: -139.756047 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -421.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.130205 (E_RNA) where: Base-Base interactions energy: -283.811 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.583 local terms energy: -136.736386 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.112 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -357.797810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.797810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797810 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -114.460 Base-Backbone interact. energy: -1.039 local terms energy: -118.685222 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -298.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020038 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -90.628 Base-Backbone interact. energy: -0.203 local terms energy: -118.109436 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -25.431 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -148.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.531921 (E_RNA) where: Base-Base interactions energy: -58.214 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.433 local terms energy: -89.885348 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -144.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378985 (E_RNA) where: Base-Base interactions energy: -58.058 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.440 local terms energy: -85.881060 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -135.105128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.105128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.105128 (E_RNA) where: Base-Base interactions energy: -58.445 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.400 local terms energy: -76.260127 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -1.066 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -458.363400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.363400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.363400 (E_RNA) where: Base-Base interactions energy: -310.873 where: short stacking energy: -133.421 Base-Backbone interact. energy: -2.127 local terms energy: -145.363271 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -453.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.974984 (E_RNA) where: Base-Base interactions energy: -301.876 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.087 local terms energy: -152.012203 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.003 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -440.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193588 (E_RNA) where: Base-Base interactions energy: -292.324 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.925 local terms energy: -145.944559 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -431.787368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.787368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787368 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -133.552 Base-Backbone interact. energy: -1.910 local terms energy: -131.238899 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -436.192761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.192761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.192761 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -130.244 Base-Backbone interact. energy: -1.922 local terms energy: -140.435948 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -38.952 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: 481 Temperature: 1.150000 Total energy: -368.274222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274222 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.638 local terms energy: -120.233859 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -30.442 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -272.274039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.274039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.274039 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.675 local terms energy: -115.288007 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -155.543613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.543613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.543613 (E_RNA) where: Base-Base interactions energy: -70.253 where: short stacking energy: -60.444 Base-Backbone interact. energy: 0.807 local terms energy: -86.097500 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -2.333 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -161.185779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.185779 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -39.874 Base-Backbone interact. energy: -2.024 local terms energy: -96.869422 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -118.686853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.686853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.686853 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.566 local terms energy: -73.870283 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -9.045 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -459.070960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.070960 (E_RNA) where: Base-Base interactions energy: -308.079 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.198 local terms energy: -151.189743 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -451.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311562 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.012 local terms energy: -139.988594 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -453.287997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.287997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287997 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -137.986 Base-Backbone interact. energy: -3.138 local terms energy: -155.118171 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -434.698777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.698777 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -130.013 Base-Backbone interact. energy: -3.828 local terms energy: -129.375629 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -39.936 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -420.688833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.688833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.688833 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -129.212 Base-Backbone interact. energy: -2.263 local terms energy: -133.892413 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.391 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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -381.894350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.894350 (E_RNA) where: Base-Base interactions energy: -249.196 where: short stacking energy: -131.714 Base-Backbone interact. energy: -1.166 local terms energy: -131.532482 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.116 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -288.571353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.571353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.571353 (E_RNA) where: Base-Base interactions energy: -169.468 where: short stacking energy: -84.183 Base-Backbone interact. energy: -1.685 local terms energy: -117.418217 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.623 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -192.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.761102 (E_RNA) where: Base-Base interactions energy: -92.676 where: short stacking energy: -45.934 Base-Backbone interact. energy: -0.127 local terms energy: -99.958507 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -151.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.666143 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.194 local terms energy: -96.109137 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -10.260 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: 482 Temperature: 1.350000 Total energy: -128.036947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.036947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.036947 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -40.969 Base-Backbone interact. energy: -1.356 local terms energy: -82.606126 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -466.041245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.041245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041245 (E_RNA) where: Base-Base interactions energy: -318.468 where: short stacking energy: -147.079 Base-Backbone interact. energy: -1.558 local terms energy: -146.015735 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -445.337983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.337983 (E_RNA) where: Base-Base interactions energy: -298.096 where: short stacking energy: -131.485 Base-Backbone interact. energy: -1.891 local terms energy: -145.350617 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.027 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -455.008662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.008662 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.336 local terms energy: -150.336114 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -445.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.823586 (E_RNA) where: Base-Base interactions energy: -300.892 where: short stacking energy: -128.543 Base-Backbone interact. energy: 0.879 local terms energy: -145.809742 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -42.401 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -432.759455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.759455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759455 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -131.794 Base-Backbone interact. energy: -1.220 local terms energy: -137.687596 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -38.536 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -372.169348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.169348 (E_RNA) where: Base-Base interactions energy: -254.497 where: short stacking energy: -108.436 Base-Backbone interact. energy: 0.284 local terms energy: -117.956941 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.102 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -309.271611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.271611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.271611 (E_RNA) where: Base-Base interactions energy: -187.044 where: short stacking energy: -104.395 Base-Backbone interact. energy: -1.550 local terms energy: -120.678556 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -148.688554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.688554 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -56.724 Base-Backbone interact. energy: 0.452 local terms energy: -86.425895 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -190.038790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.038790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.038790 (E_RNA) where: Base-Base interactions energy: -99.249 where: short stacking energy: -57.507 Base-Backbone interact. energy: -1.325 local terms energy: -89.464771 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -133.068294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.068294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.068294 (E_RNA) where: Base-Base interactions energy: -50.854 where: short stacking energy: -44.487 Base-Backbone interact. energy: 0.135 local terms energy: -82.349145 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -461.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.543154 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -143.978 Base-Backbone interact. energy: -1.728 local terms energy: -151.380052 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -438.930212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.930212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.930212 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -133.231 Base-Backbone interact. energy: -1.992 local terms energy: -139.175881 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.311 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -433.243277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.243277 (E_RNA) where: Base-Base interactions energy: -287.976 where: short stacking energy: -147.300 Base-Backbone interact. energy: -2.192 local terms energy: -143.074717 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -429.276261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.276261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.276261 (E_RNA) where: Base-Base interactions energy: -290.122 where: short stacking energy: -130.040 Base-Backbone interact. energy: 0.747 local terms energy: -139.900932 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -41.207 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -425.358899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.358899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.358899 (E_RNA) where: Base-Base interactions energy: -286.275 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.558 local terms energy: -138.525197 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -37.806 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -369.459972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.459972 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.762 local terms energy: -123.610114 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -299.149689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.149689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149689 (E_RNA) where: Base-Base interactions energy: -182.409 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.646 local terms energy: -115.094168 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -147.126990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.126990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.126990 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -53.718 Base-Backbone interact. energy: -1.160 local terms energy: -76.637102 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -194.061852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.061852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.061852 (E_RNA) where: Base-Base interactions energy: -100.081 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.500 local terms energy: -93.481104 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -6.449 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -152.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.845595 (E_RNA) where: Base-Base interactions energy: -63.254 where: short stacking energy: -48.332 Base-Backbone interact. energy: 0.366 local terms energy: -89.957382 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -1.724 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -467.266120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.266120 (E_RNA) where: Base-Base interactions energy: -322.301 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.848 local terms energy: -144.117399 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -42.672 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -450.969712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.969712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.969712 (E_RNA) where: Base-Base interactions energy: -304.015 where: short stacking energy: -144.704 Base-Backbone interact. energy: -1.145 local terms energy: -145.808979 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -45.344 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: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -446.656992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.656992 (E_RNA) where: Base-Base interactions energy: -300.395 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.275 local terms energy: -145.987881 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -44.065 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -420.275545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.275545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.275545 (E_RNA) where: Base-Base interactions energy: -287.731 where: short stacking energy: -117.203 Base-Backbone interact. energy: -2.375 local terms energy: -130.169572 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -418.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.176887 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -129.533 Base-Backbone interact. energy: -1.220 local terms energy: -131.935442 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.899 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: 485 Temperature: 1.150000 Total energy: -367.821573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.821573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.821573 (E_RNA) where: Base-Base interactions energy: -242.464 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.279 local terms energy: -125.078891 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -287.484862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.484862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.484862 (E_RNA) where: Base-Base interactions energy: -193.418 where: short stacking energy: -91.862 Base-Backbone interact. energy: -1.557 local terms energy: -92.509849 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -12.851 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: 485 Temperature: 1.250000 Total energy: -192.965736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965736 (E_RNA) where: Base-Base interactions energy: -109.195 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.714 local terms energy: -83.057247 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -144.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.163502 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -46.038 Base-Backbone interact. energy: 0.675 local terms energy: -77.538521 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -0.316 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -169.676370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.676370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.676370 (E_RNA) where: Base-Base interactions energy: -89.607 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.166 local terms energy: -79.903582 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -3.460 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -467.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.621933 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.267 local terms energy: -153.086168 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.868 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: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -467.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.697440 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -141.110 Base-Backbone interact. energy: -2.125 local terms energy: -154.727931 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -444.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.275738 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -140.013 Base-Backbone interact. energy: -2.128 local terms energy: -141.790858 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -418.602658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.602658 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.448 local terms energy: -125.721617 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.228 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -431.409633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.409633 (E_RNA) where: Base-Base interactions energy: -283.300 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.633 local terms energy: -147.475749 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.414 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -379.532009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532009 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.579 local terms energy: -134.656908 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.066 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -306.112941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.112941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.112941 (E_RNA) where: Base-Base interactions energy: -204.594 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.181 local terms energy: -101.337710 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -194.787939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.787939 (E_RNA) where: Base-Base interactions energy: -120.239 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.712 local terms energy: -73.836648 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -195.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.355992 (E_RNA) where: Base-Base interactions energy: -105.902 where: short stacking energy: -61.194 Base-Backbone interact. energy: 0.514 local terms energy: -89.968742 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -8.650 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -126.702145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.702145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.702145 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -51.431 Base-Backbone interact. energy: 1.110 local terms energy: -74.978812 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -0.373 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -458.409032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.409032 (E_RNA) where: Base-Base interactions energy: -307.324 where: short stacking energy: -145.895 Base-Backbone interact. energy: -1.346 local terms energy: -149.739541 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -44.640 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -451.045997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.045997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.045997 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -139.662 Base-Backbone interact. energy: -1.544 local terms energy: -153.061628 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.270 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -452.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605874 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -142.123 Base-Backbone interact. energy: -1.349 local terms energy: -138.595656 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.753 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -431.810748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.810748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.810748 (E_RNA) where: Base-Base interactions energy: -287.564 where: short stacking energy: -136.568 Base-Backbone interact. energy: -1.295 local terms energy: -142.952391 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -415.993698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.993698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.993698 (E_RNA) where: Base-Base interactions energy: -296.627 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.399 local terms energy: -118.966976 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -353.849086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.849086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.849086 (E_RNA) where: Base-Base interactions energy: -232.367 where: short stacking energy: -104.361 Base-Backbone interact. energy: -1.852 local terms energy: -119.629974 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -365.416841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.416841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.416841 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -112.456 Base-Backbone interact. energy: -1.849 local terms energy: -129.837181 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -33.540 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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -216.818564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.818564 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.992 local terms energy: -98.000717 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -14.968 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -197.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.155259 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -67.921 Base-Backbone interact. energy: -1.027 local terms energy: -83.069095 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -143.716213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.716213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.716213 (E_RNA) where: Base-Base interactions energy: -61.848 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.233 local terms energy: -81.635115 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -2.579 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: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -467.153748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.153748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.153748 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.341 local terms energy: -159.307460 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -44.412 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: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -444.456927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.456927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.456927 (E_RNA) where: Base-Base interactions energy: -305.054 where: short stacking energy: -130.093 Base-Backbone interact. energy: -1.128 local terms energy: -138.274742 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -441.709658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.709658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709658 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.454 local terms energy: -147.585499 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.043 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -426.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.956386 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -136.250 Base-Backbone interact. energy: -1.885 local terms energy: -141.842616 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.291 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -437.746521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746521 (E_RNA) where: Base-Base interactions energy: -287.332 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.508 local terms energy: -149.907198 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -356.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.176059 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.334 local terms energy: -121.152048 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -343.543595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543595 (E_RNA) where: Base-Base interactions energy: -224.096 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.597 local terms energy: -118.851007 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.869 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -227.432327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.432327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.432327 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.053 local terms energy: -111.992086 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -12.184 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: 488 Temperature: 1.300000 Total energy: -133.629173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.629173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.629173 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.331 local terms energy: -87.912151 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: 3.691 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -170.073041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.073041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.073041 (E_RNA) where: Base-Base interactions energy: -93.268 where: short stacking energy: -55.629 Base-Backbone interact. energy: -1.631 local terms energy: -75.174579 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -6.831 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -457.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945841 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.852 local terms energy: -146.360879 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -42.476 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -459.504511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.504511 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -140.092 Base-Backbone interact. energy: -1.446 local terms energy: -149.787814 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -42.175 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -410.010869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.010869 (E_RNA) where: Base-Base interactions energy: -276.978 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.195 local terms energy: -132.838375 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -419.741139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741139 (E_RNA) where: Base-Base interactions energy: -285.517 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.765 local terms energy: -133.459326 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -41.971 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -423.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.084807 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.872 local terms energy: -126.439840 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -375.313435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.313435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.313435 (E_RNA) where: Base-Base interactions energy: -246.761 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.418 local terms energy: -128.134277 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -37.085 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -341.411482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411482 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -103.776 Base-Backbone interact. energy: -1.290 local terms energy: -109.439603 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -162.281582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.281582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.281582 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.167 local terms energy: -91.750842 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -3.083 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -145.151158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.151158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.151158 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.481 local terms energy: -77.270784 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -137.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.491218 (E_RNA) where: Base-Base interactions energy: -57.201 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.381 local terms energy: -79.909895 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -3.344 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -459.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.631469 (E_RNA) where: Base-Base interactions energy: -303.599 where: short stacking energy: -146.323 Base-Backbone interact. energy: 0.148 local terms energy: -156.180379 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.163 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: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -450.668209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.668209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.668209 (E_RNA) where: Base-Base interactions energy: -301.839 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.982 local terms energy: -147.846877 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -43.624 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -429.041850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.041850 (E_RNA) where: Base-Base interactions energy: -294.596 where: short stacking energy: -130.282 Base-Backbone interact. energy: -1.680 local terms energy: -132.766410 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -41.542 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: 490 Temperature: 1.050000 Total energy: -408.594167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.594167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.594167 (E_RNA) where: Base-Base interactions energy: -272.288 where: short stacking energy: -123.271 Base-Backbone interact. energy: -1.189 local terms energy: -135.116950 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.312 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -412.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.449071 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.522 local terms energy: -132.913303 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -40.745 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -345.585766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.585766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.585766 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.798 local terms energy: -114.671127 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -28.921 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -360.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237395 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.029 local terms energy: -114.742164 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -37.316 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -211.909456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.909456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.909456 (E_RNA) where: Base-Base interactions energy: -110.873 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.133 local terms energy: -100.903386 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -131.517183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.517183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.517183 (E_RNA) where: Base-Base interactions energy: -53.248 where: short stacking energy: -50.023 Base-Backbone interact. energy: -0.542 local terms energy: -77.727390 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -139.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.136764 (E_RNA) where: Base-Base interactions energy: -54.857 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.559 local terms energy: -83.720221 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -13.558 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -456.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.592205 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.015 local terms energy: -145.720921 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.381 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -439.493515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.493515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.493515 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.556 local terms energy: -148.395192 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -445.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.464001 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -142.937 Base-Backbone interact. energy: -1.276 local terms energy: -146.651989 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -44.759 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -411.919667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.919667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.919667 (E_RNA) where: Base-Base interactions energy: -267.674 where: short stacking energy: -134.678 Base-Backbone interact. energy: -1.322 local terms energy: -142.924128 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -41.190 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -414.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.238427 (E_RNA) where: Base-Base interactions energy: -274.955 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.571 local terms energy: -138.712109 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -354.740447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.740447 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.334 local terms energy: -130.485174 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -29.145 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -332.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.863088 (E_RNA) where: Base-Base interactions energy: -212.220 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.061 local terms energy: -120.582102 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -26.303 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -148.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.737065 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -47.575 Base-Backbone interact. energy: -1.134 local terms energy: -78.814551 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -6.470 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -143.615256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.615256 (E_RNA) where: Base-Base interactions energy: -61.243 where: short stacking energy: -51.596 Base-Backbone interact. energy: -0.362 local terms energy: -82.010425 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -16.942 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -147.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.283992 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -36.870 Base-Backbone interact. energy: 1.253 local terms energy: -83.158464 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -452.420354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.420354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420354 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.100 local terms energy: -152.238658 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -448.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588336 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.898 local terms energy: -139.520776 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -41.806 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -448.364006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.364006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.364006 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.635 local terms energy: -147.054488 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -411.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.527554 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -127.147 Base-Backbone interact. energy: -0.825 local terms energy: -150.086280 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.482 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -402.590982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.590982 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -121.222 Base-Backbone interact. energy: -1.247 local terms energy: -134.877156 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -37.720 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: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -359.124781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.124781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.124781 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.659 local terms energy: -133.812148 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -361.376608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376608 (E_RNA) where: Base-Base interactions energy: -240.243 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.065 local terms energy: -121.068570 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -146.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.334502 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.233 local terms energy: -93.346301 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -6.054 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: 492 Temperature: 1.300000 Total energy: -160.988575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.988575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.988575 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.883 local terms energy: -69.701551 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: 3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -137.592434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.592434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.592434 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -38.107 Base-Backbone interact. energy: 0.363 local terms energy: -87.768724 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -454.733929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.733929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.733929 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.046 local terms energy: -143.052782 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -458.791285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791285 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -133.834 Base-Backbone interact. energy: -1.596 local terms energy: -143.312188 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -43.050 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: 493 Temperature: 1.000000 Total energy: -427.800358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800358 (E_RNA) where: Base-Base interactions energy: -281.926 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.650 local terms energy: -145.223583 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.294 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: 493 Temperature: 1.050000 Total energy: -414.623344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.623344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.623344 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.616 local terms energy: -137.935599 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.329 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -392.177477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.177477 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -125.623 Base-Backbone interact. energy: 0.291 local terms energy: -135.195446 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -347.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.697842 (E_RNA) where: Base-Base interactions energy: -233.485 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.186 local terms energy: -114.027446 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -349.285314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.285314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.285314 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -107.610 Base-Backbone interact. energy: -1.355 local terms energy: -128.735309 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -29.442 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -162.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893146 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.152 local terms energy: -100.459223 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -159.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.074655 (E_RNA) where: Base-Base interactions energy: -57.483 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.903 local terms energy: -100.688731 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -4.603 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -130.729941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729941 (E_RNA) where: Base-Base interactions energy: -50.136 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.286 local terms energy: -80.308238 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -462.227965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.227965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227965 (E_RNA) where: Base-Base interactions energy: -303.979 where: short stacking energy: -133.512 Base-Backbone interact. energy: -2.950 local terms energy: -155.298780 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -44.457 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -451.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.092458 (E_RNA) where: Base-Base interactions energy: -297.299 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.820 local terms energy: -152.974128 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -452.261120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261120 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.367 local terms energy: -145.621127 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -42.025 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -426.319838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.319838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.319838 (E_RNA) where: Base-Base interactions energy: -286.403 where: short stacking energy: -125.026 Base-Backbone interact. energy: -1.456 local terms energy: -138.459993 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -41.121 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -360.365485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.365485 (E_RNA) where: Base-Base interactions energy: -230.193 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.505 local terms energy: -129.667867 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -378.696090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.696090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696090 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.187 local terms energy: -112.008034 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -31.845 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: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -328.328407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.328407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.328407 (E_RNA) where: Base-Base interactions energy: -214.536 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.651 local terms energy: -113.141282 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -158.727009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.727009 (E_RNA) where: Base-Base interactions energy: -56.644 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.165 local terms energy: -101.917683 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -150.090564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.090564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.090564 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.515 local terms energy: -91.422205 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -4.806 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -124.950175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.950175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.950175 (E_RNA) where: Base-Base interactions energy: -38.837 where: short stacking energy: -34.385 Base-Backbone interact. energy: -0.393 local terms energy: -85.719423 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -468.842387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.842387 (E_RNA) where: Base-Base interactions energy: -308.533 where: short stacking energy: -147.483 Base-Backbone interact. energy: -3.413 local terms energy: -156.897204 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.735 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -455.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.179458 (E_RNA) where: Base-Base interactions energy: -307.500 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.191 local terms energy: -147.488662 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -433.245637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.245637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.245637 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.366 local terms energy: -143.726544 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -43.640 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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -431.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.190078 (E_RNA) where: Base-Base interactions energy: -290.937 where: short stacking energy: -132.501 Base-Backbone interact. energy: -1.046 local terms energy: -139.207692 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -41.337 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: 495 Temperature: 1.100000 Total energy: -366.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.135044 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -118.513 Base-Backbone interact. energy: 0.598 local terms energy: -126.748787 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -406.724295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.724295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.724295 (E_RNA) where: Base-Base interactions energy: -276.358 where: short stacking energy: -122.961 Base-Backbone interact. energy: -1.877 local terms energy: -128.489964 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -39.694 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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -325.962696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.962696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962696 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -103.452 Base-Backbone interact. energy: -1.224 local terms energy: -109.787877 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -22.977 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: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -186.682024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.682024 (E_RNA) where: Base-Base interactions energy: -87.176 where: short stacking energy: -52.888 Base-Backbone interact. energy: -0.396 local terms energy: -99.110130 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -144.716617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.716617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.716617 (E_RNA) where: Base-Base interactions energy: -52.536 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.505 local terms energy: -91.675518 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -148.614450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.614450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.614450 (E_RNA) where: Base-Base interactions energy: -67.682 where: short stacking energy: -54.155 Base-Backbone interact. energy: 0.222 local terms energy: -81.154547 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -465.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.873236 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -138.868 Base-Backbone interact. energy: -2.714 local terms energy: -154.094424 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -456.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548368 (E_RNA) where: Base-Base interactions energy: -302.744 where: short stacking energy: -141.738 Base-Backbone interact. energy: -2.407 local terms energy: -151.397029 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -43.029 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -432.807892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807892 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -146.951 Base-Backbone interact. energy: -1.424 local terms energy: -137.114780 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -431.492045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.492045 (E_RNA) where: Base-Base interactions energy: -289.777 where: short stacking energy: -137.685 Base-Backbone interact. energy: 0.947 local terms energy: -142.661622 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -436.778803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.778803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.778803 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -135.937 Base-Backbone interact. energy: -1.591 local terms energy: -143.949364 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -382.412917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412917 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -127.840 Base-Backbone interact. energy: -0.006 local terms energy: -139.624764 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.959 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -355.974921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974921 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -110.120 Base-Backbone interact. energy: 0.958 local terms energy: -121.554837 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -198.585405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.585405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.585405 (E_RNA) where: Base-Base interactions energy: -98.102 where: short stacking energy: -62.128 Base-Backbone interact. energy: -0.050 local terms energy: -100.433075 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -10.898 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: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -142.845515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.845515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.845515 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.725 local terms energy: -85.656898 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -2.943 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: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -130.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880532 (E_RNA) where: Base-Base interactions energy: -56.480 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.134 local terms energy: -74.265885 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.876 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -461.032958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.032958 (E_RNA) where: Base-Base interactions energy: -308.405 where: short stacking energy: -140.089 Base-Backbone interact. energy: -1.862 local terms energy: -150.766405 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -44.212 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -442.090220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.090220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090220 (E_RNA) where: Base-Base interactions energy: -289.032 where: short stacking energy: -132.659 Base-Backbone interact. energy: -2.408 local terms energy: -150.649834 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -43.142 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -441.503676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.503676 (E_RNA) where: Base-Base interactions energy: -295.380 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.026 local terms energy: -146.098036 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -447.104073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.104073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104073 (E_RNA) where: Base-Base interactions energy: -307.010 where: short stacking energy: -144.280 Base-Backbone interact. energy: -2.170 local terms energy: -137.923298 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -418.340686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.340686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.340686 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -125.351 Base-Backbone interact. energy: -1.372 local terms energy: -129.304515 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -383.526585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.526585 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -120.286 Base-Backbone interact. energy: -1.586 local terms energy: -132.526595 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.811 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -367.185909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.185909 (E_RNA) where: Base-Base interactions energy: -237.676 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.406 local terms energy: -129.104120 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -175.258269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.258269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.258269 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.139 local terms energy: -89.834056 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -142.814949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.814949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.814949 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.134 local terms energy: -80.760074 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -138.092052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.092052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.092052 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -48.996 Base-Backbone interact. energy: 0.863 local terms energy: -89.958996 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -1.422 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: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -451.256511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.256511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256511 (E_RNA) where: Base-Base interactions energy: -301.972 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.109 local terms energy: -149.393571 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -455.400538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.400538 (E_RNA) where: Base-Base interactions energy: -309.959 where: short stacking energy: -138.267 Base-Backbone interact. energy: -1.642 local terms energy: -143.799439 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -435.099795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.099795 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.114 local terms energy: -144.184016 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -445.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641534 (E_RNA) where: Base-Base interactions energy: -297.912 where: short stacking energy: -144.916 Base-Backbone interact. energy: -1.530 local terms energy: -146.199210 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.557 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -435.829781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.829781 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -131.956 Base-Backbone interact. energy: -1.856 local terms energy: -136.916487 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -44.508 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -368.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054885 (E_RNA) where: Base-Base interactions energy: -243.996 where: short stacking energy: -117.656 Base-Backbone interact. energy: -1.035 local terms energy: -123.023755 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -32.049 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -165.041242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.041242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.041242 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -66.683 Base-Backbone interact. energy: 0.346 local terms energy: -94.125511 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -10.707 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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -301.541439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.541439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.541439 (E_RNA) where: Base-Base interactions energy: -192.333 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.167 local terms energy: -109.040988 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -26.708 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -147.103510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.103510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.103510 (E_RNA) where: Base-Base interactions energy: -54.809 where: short stacking energy: -55.271 Base-Backbone interact. energy: 1.942 local terms energy: -94.236310 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -9.662 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: 498 Temperature: 1.350000 Total energy: -134.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330243 (E_RNA) where: Base-Base interactions energy: -54.852 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.576 local terms energy: -78.902310 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: 0.399 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: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -463.744470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.744470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.744470 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -149.354 Base-Backbone interact. energy: -1.101 local terms energy: -151.865667 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.657 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: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -447.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.145221 (E_RNA) where: Base-Base interactions energy: -301.957 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.542 local terms energy: -144.646697 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.638 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: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -447.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.324433 (E_RNA) where: Base-Base interactions energy: -302.128 where: short stacking energy: -144.693 Base-Backbone interact. energy: -2.144 local terms energy: -143.052766 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -45.630 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: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -432.303582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303582 (E_RNA) where: Base-Base interactions energy: -291.703 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.123 local terms energy: -140.477445 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -429.674696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.674696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.674696 (E_RNA) where: Base-Base interactions energy: -301.132 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.025 local terms energy: -128.518083 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -41.300 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: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -371.962274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.962274 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.430 local terms energy: -128.590951 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.650 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -176.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788423 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.129 local terms energy: -107.560956 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -353.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.048903 (E_RNA) where: Base-Base interactions energy: -228.857 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.440 local terms energy: -123.751438 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -148.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.223873 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.059 local terms energy: -76.929184 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -133.401843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.401843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.401843 (E_RNA) where: Base-Base interactions energy: -47.487 where: short stacking energy: -47.420 Base-Backbone interact. energy: 0.287 local terms energy: -86.201689 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: 1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -455.884295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.884295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.884295 (E_RNA) where: Base-Base interactions energy: -310.763 where: short stacking energy: -151.991 Base-Backbone interact. energy: 0.324 local terms energy: -145.445206 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.310 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: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -449.247409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.247409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247409 (E_RNA) where: Base-Base interactions energy: -301.579 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.690 local terms energy: -146.978138 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -440.369982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.369982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369982 (E_RNA) where: Base-Base interactions energy: -297.249 where: short stacking energy: -122.174 Base-Backbone interact. energy: -1.181 local terms energy: -141.940194 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -423.554329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.554329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.554329 (E_RNA) where: Base-Base interactions energy: -283.130 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.180 local terms energy: -140.244115 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -411.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.444643 (E_RNA) where: Base-Base interactions energy: -282.891 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.283 local terms energy: -128.270969 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.185 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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -357.978117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.978117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978117 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.753 local terms energy: -130.135140 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -30.469 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -359.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.222097 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.907 local terms energy: -134.721364 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -22.143 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: 500 Temperature: 1.250000 Total energy: -151.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.801406 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -53.545 Base-Backbone interact. energy: 1.450 local terms energy: -73.879728 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -157.342114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.342114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.342114 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -44.424 Base-Backbone interact. energy: -0.003 local terms energy: -88.316386 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -135.904159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.904159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.904159 (E_RNA) where: Base-Base interactions energy: -48.536 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.091 local terms energy: -87.277021 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -463.688375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.688375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688375 (E_RNA) where: Base-Base interactions energy: -317.821 where: short stacking energy: -142.644 Base-Backbone interact. energy: -1.858 local terms energy: -144.009459 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -450.964420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.964420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.964420 (E_RNA) where: Base-Base interactions energy: -298.682 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.044 local terms energy: -152.238049 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -434.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849239 (E_RNA) where: Base-Base interactions energy: -293.265 where: short stacking energy: -139.574 Base-Backbone interact. energy: -1.718 local terms energy: -139.866986 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -41.027 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -426.053214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.053214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053214 (E_RNA) where: Base-Base interactions energy: -286.038 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.591 local terms energy: -139.424620 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.535 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: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -416.971766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.971766 (E_RNA) where: Base-Base interactions energy: -283.134 where: short stacking energy: -122.942 Base-Backbone interact. energy: -2.645 local terms energy: -131.193058 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -36.872 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -383.983200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983200 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.340 local terms energy: -129.707568 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -358.135740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.135740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.135740 (E_RNA) where: Base-Base interactions energy: -237.340 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.579 local terms energy: -120.217444 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -191.810379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.810379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.810379 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -60.640 Base-Backbone interact. energy: 1.350 local terms energy: -105.956813 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -194.559878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.559878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.559878 (E_RNA) where: Base-Base interactions energy: -114.362 where: short stacking energy: -51.752 Base-Backbone interact. energy: -1.071 local terms energy: -79.127104 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -1.196 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: 501 Temperature: 1.350000 Total energy: -123.701961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.701961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.701961 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.521 local terms energy: -84.156666 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 2.129 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20576314 moves confirmed later: 22703692 all moves confirmed: 43280006 percent of confirmed moves: 5.410001 current total energy: -424.110049 recalc. total energy: -424.110049 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 24495616 moves confirmed later: 27805265 all moves confirmed: 52300881 percent of confirmed moves: 6.537610 current total energy: -403.684368 recalc. total energy: -403.684368 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19514590 moves confirmed later: 21311031 all moves confirmed: 40825621 percent of confirmed moves: 5.103203 current total energy: -399.233851 recalc. total energy: -399.233851 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27342784 moves confirmed later: 31532181 all moves confirmed: 58874965 percent of confirmed moves: 7.359371 current total energy: -417.848067 recalc. total energy: -417.848067 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22168761 moves confirmed later: 24836298 all moves confirmed: 47005059 percent of confirmed moves: 5.875632 current total energy: -340.230508 recalc. total energy: -340.230508 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32020776 moves confirmed later: 37852845 all moves confirmed: 69873621 percent of confirmed moves: 8.734203 current total energy: -326.426984 recalc. total energy: -326.426984 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25630711 moves confirmed later: 29326790 all moves confirmed: 54957501 percent of confirmed moves: 6.869688 current total energy: -279.829072 recalc. total energy: -279.829072 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36661901 moves confirmed later: 43711853 all moves confirmed: 80373754 percent of confirmed moves: 10.046719 current total energy: -88.161715 recalc. total energy: -88.161715 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40942209 moves confirmed later: 49357900 all moves confirmed: 90300109 percent of confirmed moves: 11.287514 current total energy: -115.993209 recalc. total energy: -115.993209 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43113891 moves confirmed later: 52223689 all moves confirmed: 95337580 percent of confirmed moves: 11.917198 current total energy: -89.618020 recalc. total energy: -89.618020 out arg RESULTS//1/viii_00-aa128b1a_01 Time of doing 8000000 iterations: 5476.460 seconds