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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/Theta5-1ba0ca85/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5-1ba0ca85/inputs/seq.fa: 1 curr_seq: _GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGGAUAUUUAGCAAGCCUCCACGUGGCAUCCGUUGGGUAACGCUAAUUGCUAA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.........((((....).))))))))))..................._ chain: 1: _.........(((((((....((..............))..........)))))))_ nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_DIST_RNA) chem. 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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_DIST_RNA) chem. 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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_DIST_RNA) chem. 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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_DIST_RNA) chem. 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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_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: 899.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 899.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191427 (E_RNA) where: Base-Base interactions energy: -12.796 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 1126.493 (S_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: -466.657465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.503627 (E_RNA) where: Base-Base interactions energy: -335.150 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.818 local terms energy: -142.171020 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 9.846 (S_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: -373.954579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.954579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.430391 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -117.089 Base-Backbone interact. energy: -1.273 local terms energy: -131.301572 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 44.476 (S_DIST_RNA) chem. 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: -458.896681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.896681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.678814 (E_RNA) where: Base-Base interactions energy: -310.239 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.797 local terms energy: -151.642152 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. 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: -340.296240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.296240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.594035 (E_RNA) where: Base-Base interactions energy: -231.703 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.521 local terms energy: -132.370305 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 24.298 (S_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: -350.448467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.448467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.156250 (E_RNA) where: Base-Base interactions energy: -237.891 where: short stacking energy: -92.724 Base-Backbone interact. energy: -2.055 local terms energy: -135.210399 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 24.708 (S_DIST_RNA) chem. 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: -384.784226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.784226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281369 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -102.602 Base-Backbone interact. energy: -3.011 local terms energy: -153.468892 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -393.282983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.282983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.235686 (E_RNA) where: Base-Base interactions energy: -290.676 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.894 local terms energy: -126.665009 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 24.953 (S_DIST_RNA) chem. 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: -353.296909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.296909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661115 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -99.948 Base-Backbone interact. energy: -1.229 local terms energy: -124.118604 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -239.300704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.300704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.543733 (E_RNA) where: Base-Base interactions energy: -148.858 where: short stacking energy: -65.088 Base-Backbone interact. energy: 0.078 local terms energy: -124.763198 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 34.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -302.678856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.678856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.000777 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -82.746 Base-Backbone interact. energy: -1.926 local terms energy: -111.208591 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 20.322 (S_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: -507.600701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148259 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.130 local terms energy: -164.065928 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. 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: -513.592755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.071448 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -144.199 Base-Backbone interact. energy: 0.409 local terms energy: -150.450474 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 2.479 (S_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: -402.165817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.941129 (E_RNA) where: Base-Base interactions energy: -282.067 where: short stacking energy: -107.867 Base-Backbone interact. energy: -2.370 local terms energy: -148.504190 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 30.775 (S_DIST_RNA) chem. 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: -454.754939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.754939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699711 (E_RNA) where: Base-Base interactions energy: -331.321 where: short stacking energy: -109.664 Base-Backbone interact. energy: 1.893 local terms energy: -137.271624 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -422.669744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.669744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.468360 (E_RNA) where: Base-Base interactions energy: -304.101 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.806 local terms energy: -129.561175 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 11.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -456.232489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414000 (E_RNA) where: Base-Base interactions energy: -335.886 where: short stacking energy: -129.147 Base-Backbone interact. energy: 0.833 local terms energy: -133.360793 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -427.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217032 (E_RNA) where: Base-Base interactions energy: -307.532 where: short stacking energy: -122.930 Base-Backbone interact. energy: 0.195 local terms energy: -132.880433 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -376.970994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063597 (E_RNA) where: Base-Base interactions energy: -278.498 where: short stacking energy: -99.038 Base-Backbone interact. energy: 4.202 local terms energy: -114.767649 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -294.066111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.066111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.856100 (E_RNA) where: Base-Base interactions energy: -203.544 where: short stacking energy: -94.085 Base-Backbone interact. energy: 0.200 local terms energy: -121.512646 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 30.790 (S_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: -374.032962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.876010 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -102.397 Base-Backbone interact. energy: 3.168 local terms energy: -123.701453 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 10.843 (S_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: -532.150427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037200 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -152.552 Base-Backbone interact. energy: -1.301 local terms energy: -169.271400 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. 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: -531.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189458 (E_RNA) where: Base-Base interactions energy: -370.528 where: short stacking energy: -148.479 Base-Backbone interact. energy: 1.659 local terms energy: -167.320841 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -486.424749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.424749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.388957 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -113.924 Base-Backbone interact. energy: -1.206 local terms energy: -139.134750 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 8.964 (S_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: -403.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.750802 (E_RNA) where: Base-Base interactions energy: -287.842 where: short stacking energy: -111.609 Base-Backbone interact. energy: -1.798 local terms energy: -128.110859 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 13.801 (S_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: 4 Temperature: 1.100000 Total energy: -502.731684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.731684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101213 (E_RNA) where: Base-Base interactions energy: -351.178 where: short stacking energy: -130.043 Base-Backbone interact. energy: 0.500 local terms energy: -155.423693 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -442.226701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.226701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.408592 (E_RNA) where: Base-Base interactions energy: -323.534 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.159 local terms energy: -136.715597 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -385.372774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.372774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.079252 (E_RNA) where: Base-Base interactions energy: -283.157 where: short stacking energy: -104.024 Base-Backbone interact. energy: -1.043 local terms energy: -111.879696 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -449.965608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.965608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.502467 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.099 local terms energy: -142.483855 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -422.925466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.925466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.698681 (E_RNA) where: Base-Base interactions energy: -306.163 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.878 local terms energy: -129.413413 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -306.374233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.374233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.374364 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.495 local terms energy: -119.223050 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 22.000 (S_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: -541.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011869 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.526 local terms energy: -177.265366 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 13.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -556.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177678 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.192 local terms energy: -164.881874 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -494.149330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061530 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -114.146 Base-Backbone interact. energy: 7.419 local terms energy: -135.229021 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -529.639681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682311 (E_RNA) where: Base-Base interactions energy: -372.735 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.520 local terms energy: -161.467175 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 4.043 (S_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: -420.843559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.037865 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -107.369 Base-Backbone interact. energy: -1.805 local terms energy: -144.246512 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 15.194 (S_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: -458.936836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.109124 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -115.667 Base-Backbone interact. energy: 2.271 local terms energy: -141.767575 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -420.237725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.407998 (E_RNA) where: Base-Base interactions energy: -305.302 where: short stacking energy: -113.622 Base-Backbone interact. energy: 0.106 local terms energy: -124.212335 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -480.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.684137 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.379 local terms energy: -134.297951 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 5.152 (S_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: -427.357009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.357009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.513263 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.150 local terms energy: -124.881800 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -362.372802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835308 (E_RNA) where: Base-Base interactions energy: -273.095 where: short stacking energy: -120.370 Base-Backbone interact. energy: 1.492 local terms energy: -105.232096 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -575.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103268 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -178.849 Base-Backbone interact. energy: 0.497 local terms energy: -169.240412 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -525.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686733 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.429 local terms energy: -171.401820 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -551.943472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029343 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.331 local terms energy: -169.387432 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -510.323156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.323156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051829 (E_RNA) where: Base-Base interactions energy: -359.087 where: short stacking energy: -136.226 Base-Backbone interact. energy: -3.159 local terms energy: -154.806267 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -489.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588824 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.570 local terms energy: -155.116345 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -416.911091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.911091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716417 (E_RNA) where: Base-Base interactions energy: -275.499 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.741 local terms energy: -155.477125 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 14.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -505.337174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.337174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606407 (E_RNA) where: Base-Base interactions energy: -357.904 where: short stacking energy: -134.249 Base-Backbone interact. energy: -0.976 local terms energy: -150.726015 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -464.483164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224100 (E_RNA) where: Base-Base interactions energy: -330.095 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.932 local terms energy: -138.197024 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -435.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369777 (E_RNA) where: Base-Base interactions energy: -306.692 where: short stacking energy: -124.130 Base-Backbone interact. energy: 1.646 local terms energy: -135.323478 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -401.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.565945 (E_RNA) where: Base-Base interactions energy: -290.550 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.796 local terms energy: -121.220364 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -605.570766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.570766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614337 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -173.325 Base-Backbone interact. energy: -1.643 local terms energy: -185.304852 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -579.055996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654601 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -159.652 Base-Backbone interact. energy: -1.671 local terms energy: -176.997223 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -512.358175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368489 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -159.070 Base-Backbone interact. energy: 0.018 local terms energy: -166.119713 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -518.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448534 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.160 local terms energy: -140.586318 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -501.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.828516 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.958 local terms energy: -143.980653 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -526.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508962 (E_RNA) where: Base-Base interactions energy: -370.503 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.072 local terms energy: -157.934293 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -427.605342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.064340 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -122.427 Base-Backbone interact. energy: -1.564 local terms energy: -129.344654 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -477.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336559 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -135.084 Base-Backbone interact. energy: 0.283 local terms energy: -128.093716 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -412.736473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.736473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415900 (E_RNA) where: Base-Base interactions energy: -314.214 where: short stacking energy: -115.877 Base-Backbone interact. energy: 4.254 local terms energy: -111.455533 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 8.679 (S_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: 7 Temperature: 1.350000 Total energy: -374.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.021617 (E_RNA) where: Base-Base interactions energy: -277.970 where: short stacking energy: -104.911 Base-Backbone interact. energy: -1.439 local terms energy: -107.612379 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 12.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -598.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795433 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.647 local terms energy: -187.151267 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -569.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518418 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -150.806 Base-Backbone interact. energy: -1.036 local terms energy: -165.343661 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -548.527582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515151 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.940 local terms energy: -171.598619 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 8.988 (S_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: 8 Temperature: 1.050000 Total energy: -518.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766192 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.386 local terms energy: -142.345134 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -480.888690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513756 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -133.780 Base-Backbone interact. energy: -3.216 local terms energy: -139.724364 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -521.256179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219994 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -138.257 Base-Backbone interact. energy: -1.936 local terms energy: -161.131412 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.327837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612282 (E_RNA) where: Base-Base interactions energy: -334.373 where: short stacking energy: -144.567 Base-Backbone interact. energy: 3.428 local terms energy: -162.668004 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.851901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.851901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.102037 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -124.948 Base-Backbone interact. energy: -1.466 local terms energy: -135.392889 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 15.250 (S_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: 8 Temperature: 1.300000 Total energy: -400.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136849 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -112.874 Base-Backbone interact. energy: 0.682 local terms energy: -131.964717 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 13.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -427.603622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.603622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.465779 (E_RNA) where: Base-Base interactions energy: -308.130 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.639 local terms energy: -122.696428 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -586.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332758 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -183.633 Base-Backbone interact. energy: 0.193 local terms energy: -165.536630 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -555.489664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079287 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -152.810 Base-Backbone interact. energy: 1.847 local terms energy: -169.620587 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -550.520974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735048 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -149.375 Base-Backbone interact. energy: -1.437 local terms energy: -172.242566 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 4.214 (S_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: 9 Temperature: 1.050000 Total energy: -524.479554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507447 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -142.919 Base-Backbone interact. energy: -1.743 local terms energy: -145.049606 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -514.705160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404644 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.424 local terms energy: -146.243435 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -522.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372405 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -144.267 Base-Backbone interact. energy: -1.061 local terms energy: -164.234810 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -524.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.367610 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -149.549 Base-Backbone interact. energy: -1.305 local terms energy: -146.825938 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 2.358 (S_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: 9 Temperature: 1.250000 Total energy: -451.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.451882 (E_RNA) where: Base-Base interactions energy: -311.772 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.922 local terms energy: -141.758094 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -419.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.020323 (E_RNA) where: Base-Base interactions energy: -292.682 where: short stacking energy: -119.268 Base-Backbone interact. energy: -1.771 local terms energy: -132.566649 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -406.845339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.128016 (E_RNA) where: Base-Base interactions energy: -308.706 where: short stacking energy: -109.510 Base-Backbone interact. energy: 0.149 local terms energy: -105.571122 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -608.748215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738535 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -180.091 Base-Backbone interact. energy: 2.031 local terms energy: -188.321388 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -567.506204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695585 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -146.711 Base-Backbone interact. energy: -2.385 local terms energy: -181.649196 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -556.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029432 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -146.007 Base-Backbone interact. energy: 0.482 local terms energy: -164.577601 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 7.081 (S_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: 10 Temperature: 1.050000 Total energy: -516.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442506 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -145.340 Base-Backbone interact. energy: -1.104 local terms energy: -159.149318 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -509.336806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093149 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -129.862 Base-Backbone interact. energy: -1.192 local terms energy: -148.737494 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -538.598272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355430 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.230 local terms energy: -164.322758 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -513.490992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.490992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539734 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.873 local terms energy: -160.557766 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 9.049 (S_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: 10 Temperature: 1.250000 Total energy: -465.595303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.595303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.450961 (E_RNA) where: Base-Base interactions energy: -323.585 where: short stacking energy: -114.119 Base-Backbone interact. energy: -1.180 local terms energy: -145.685866 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -483.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098001 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -123.808 Base-Backbone interact. energy: 1.636 local terms energy: -143.699945 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -403.710881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.465557 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -117.085 Base-Backbone interact. energy: 4.563 local terms energy: -129.383356 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -585.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071540 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.357 local terms energy: -189.845229 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -571.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947365 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.020 local terms energy: -174.974209 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -561.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816351 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -145.131 Base-Backbone interact. energy: -1.114 local terms energy: -158.899684 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -512.060746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.060746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267183 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.771 local terms energy: -149.501812 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -517.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820730 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.113 local terms energy: -153.419343 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -526.727409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718822 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -149.567 Base-Backbone interact. energy: 2.850 local terms energy: -163.571676 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.991 (S_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: -505.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019918 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -147.630 Base-Backbone interact. energy: 1.447 local terms energy: -158.136912 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -460.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.976249 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.723 local terms energy: -130.342082 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -462.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701279 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -133.613 Base-Backbone interact. energy: 2.171 local terms energy: -138.090546 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -387.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428177 (E_RNA) where: Base-Base interactions energy: -280.957 where: short stacking energy: -102.339 Base-Backbone interact. energy: 1.358 local terms energy: -114.829117 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -591.192911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245235 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -168.348 Base-Backbone interact. energy: 0.330 local terms energy: -188.531512 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 3.052 (S_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: 12 Temperature: 0.950000 Total energy: -562.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909670 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -149.348 Base-Backbone interact. energy: 1.190 local terms energy: -160.423865 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -553.179612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100656 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -139.794 Base-Backbone interact. energy: -2.073 local terms energy: -168.041698 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -507.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525650 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.863 local terms energy: -144.084290 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -545.601930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319445 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -159.987 Base-Backbone interact. energy: 1.200 local terms energy: -174.069757 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 2.718 (S_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: 12 Temperature: 1.150000 Total energy: -517.921359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419527 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -146.018 Base-Backbone interact. energy: 0.617 local terms energy: -142.634773 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -516.068114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685773 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -159.483 Base-Backbone interact. energy: 2.251 local terms energy: -152.134560 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -483.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113907 (E_RNA) where: Base-Base interactions energy: -347.226 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.803 local terms energy: -147.085136 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 11.571 (S_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: 12 Temperature: 1.300000 Total energy: -480.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048969 (E_RNA) where: Base-Base interactions energy: -339.793 where: short stacking energy: -134.155 Base-Backbone interact. energy: 0.743 local terms energy: -144.999336 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -428.230156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148452 (E_RNA) where: Base-Base interactions energy: -301.063 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.216 local terms energy: -131.868756 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -569.460033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374807 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -161.812 Base-Backbone interact. energy: -1.484 local terms energy: -175.059730 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -571.290244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257753 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -157.124 Base-Backbone interact. energy: 0.356 local terms energy: -164.141604 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -548.459325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341083 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.677 local terms energy: -165.967124 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -536.330394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310092 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -150.467 Base-Backbone interact. energy: 0.261 local terms energy: -163.700916 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -504.239447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.720615 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.871 local terms energy: -138.806575 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 14.481 (S_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: 13 Temperature: 1.150000 Total energy: -508.722025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.722025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337170 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -143.003 Base-Backbone interact. energy: 0.288 local terms energy: -150.762541 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 7.615 (S_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: 13 Temperature: 1.200000 Total energy: -528.974189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.974189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819476 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -159.619 Base-Backbone interact. energy: 0.859 local terms energy: -162.361910 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 3.845 (S_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: 13 Temperature: 1.250000 Total energy: -505.784820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448600 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.380 local terms energy: -158.023076 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -453.308664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.210610 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -120.181 Base-Backbone interact. energy: 3.018 local terms energy: -137.616617 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -397.047462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.047462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.235920 (E_RNA) where: Base-Base interactions energy: -301.300 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.743 local terms energy: -105.192753 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -599.719113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.936697 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -174.825 Base-Backbone interact. energy: -1.556 local terms energy: -169.846918 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -591.444896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741511 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -160.667 Base-Backbone interact. energy: -2.044 local terms energy: -168.033450 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 2.297 (S_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: 14 Temperature: 1.000000 Total energy: -581.811900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731965 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -164.863 Base-Backbone interact. energy: -1.069 local terms energy: -169.959235 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -518.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815057 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -135.638 Base-Backbone interact. energy: 2.161 local terms energy: -162.913121 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -496.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237179 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -144.763 Base-Backbone interact. energy: -1.188 local terms energy: -138.742801 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -500.447161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.447161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926736 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -129.661 Base-Backbone interact. energy: -1.219 local terms energy: -144.042084 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -527.438282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290611 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -154.593 Base-Backbone interact. energy: -1.722 local terms energy: -158.090255 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 4.852 (S_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: 14 Temperature: 1.250000 Total energy: -503.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542639 (E_RNA) where: Base-Base interactions energy: -360.831 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.408 local terms energy: -145.303935 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -458.837778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.837778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.023157 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.952 local terms energy: -140.841801 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -403.139068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.139068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359401 (E_RNA) where: Base-Base interactions energy: -283.387 where: short stacking energy: -90.039 Base-Backbone interact. energy: -1.427 local terms energy: -123.544920 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -604.418149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143669 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.312 local terms energy: -173.740241 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -584.203545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193817 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -167.704 Base-Backbone interact. energy: 0.219 local terms energy: -185.452141 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -579.917364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455788 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -155.645 Base-Backbone interact. energy: 3.388 local terms energy: -160.308365 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.217677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998242 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -164.235 Base-Backbone interact. energy: 0.273 local terms energy: -165.782462 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -517.656988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.626634 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.689 local terms energy: -164.965965 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -529.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.812560 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -161.006 Base-Backbone interact. energy: -2.989 local terms energy: -155.309411 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 2.750 (S_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: -474.064889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.302981 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -125.338 Base-Backbone interact. energy: 1.671 local terms energy: -145.259798 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 14.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -488.505811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.918045 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -132.330 Base-Backbone interact. energy: 0.477 local terms energy: -141.084489 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -439.690839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.690839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.903973 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -131.383 Base-Backbone interact. energy: -1.427 local terms energy: -137.190934 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -371.587638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.587638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.811886 (E_RNA) where: Base-Base interactions energy: -263.913 where: short stacking energy: -98.966 Base-Backbone interact. energy: -0.605 local terms energy: -126.293782 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 19.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -593.715821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573044 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.357 local terms energy: -187.401249 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -602.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229904 (E_RNA) where: Base-Base interactions energy: -443.907 where: short stacking energy: -179.122 Base-Backbone interact. energy: -0.820 local terms energy: -159.503459 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -577.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059362 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.776 local terms energy: -168.021588 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -580.752918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763767 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.452 local terms energy: -170.957436 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -537.793851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660248 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -157.043 Base-Backbone interact. energy: 0.326 local terms energy: -151.336288 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.866 (S_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: 16 Temperature: 1.150000 Total energy: -509.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385599 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -137.108 Base-Backbone interact. energy: -2.652 local terms energy: -141.417061 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -519.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.708080 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -154.914 Base-Backbone interact. energy: 4.941 local terms energy: -166.810377 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 3.963 (S_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: 16 Temperature: 1.250000 Total energy: -468.188651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.013949 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -117.377 Base-Backbone interact. energy: -1.566 local terms energy: -140.004950 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 17.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -451.689404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945576 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.176 local terms energy: -133.652424 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -370.438062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.786779 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -105.967 Base-Backbone interact. energy: 0.208 local terms energy: -126.239555 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -594.623495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772824 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -183.825 Base-Backbone interact. energy: -1.296 local terms energy: -186.757878 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -612.794123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.180329 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.567 local terms energy: -188.575922 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -569.080334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080981 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.762 local terms energy: -164.504078 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -549.252510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140863 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -152.103 Base-Backbone interact. energy: -1.085 local terms energy: -159.516736 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -559.533137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583604 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -147.250 Base-Backbone interact. energy: 0.598 local terms energy: -160.243479 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -537.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532212 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.286 local terms energy: -168.998821 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -496.990561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.990561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.038369 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.256 local terms energy: -133.262301 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -495.912132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.152004 (E_RNA) where: Base-Base interactions energy: -363.543 where: short stacking energy: -132.157 Base-Backbone interact. energy: 1.180 local terms energy: -143.788885 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -434.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.623559 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -123.044 Base-Backbone interact. energy: -1.252 local terms energy: -128.165724 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -371.925565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.150483 (E_RNA) where: Base-Base interactions energy: -271.039 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.076 local terms energy: -112.036019 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -604.147644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382479 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -175.030 Base-Backbone interact. energy: -1.178 local terms energy: -176.090433 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 7.235 (S_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: 18 Temperature: 0.950000 Total energy: -594.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910085 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -168.966 Base-Backbone interact. energy: -1.198 local terms energy: -176.357431 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 4.935 (S_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: 18 Temperature: 1.000000 Total energy: -561.380020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298130 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -168.585 Base-Backbone interact. energy: -1.702 local terms energy: -152.298829 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -567.697260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108104 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -159.505 Base-Backbone interact. energy: -1.492 local terms energy: -166.986631 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 2.411 (S_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: 18 Temperature: 1.100000 Total energy: -559.858400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977724 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -145.890 Base-Backbone interact. energy: -2.886 local terms energy: -164.794469 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -546.889747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.889747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822631 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -155.328 Base-Backbone interact. energy: -1.003 local terms energy: -165.041612 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 4.933 (S_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: 18 Temperature: 1.200000 Total energy: -500.932679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837036 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -129.191 Base-Backbone interact. energy: 0.415 local terms energy: -142.855354 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -490.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.407088 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.554 local terms energy: -131.764704 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -427.297992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.297992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.052409 (E_RNA) where: Base-Base interactions energy: -314.798 where: short stacking energy: -127.292 Base-Backbone interact. energy: 2.247 local terms energy: -123.501357 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -390.995998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.995998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.244413 (E_RNA) where: Base-Base interactions energy: -281.506 where: short stacking energy: -106.217 Base-Backbone interact. energy: 7.950 local terms energy: -134.687834 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 17.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -607.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775998 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.625 local terms energy: -181.550357 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -589.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395965 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.470 local terms energy: -172.404507 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -564.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412551 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.402 local terms energy: -166.258119 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -581.992339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235207 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.893 local terms energy: -170.652129 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -559.848263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441679 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.541 local terms energy: -165.931324 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -546.402297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888846 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -146.998 Base-Backbone interact. energy: 1.135 local terms energy: -160.751764 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -493.108279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520378 (E_RNA) where: Base-Base interactions energy: -348.623 where: short stacking energy: -130.823 Base-Backbone interact. energy: -2.240 local terms energy: -152.657300 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -443.873907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236657 (E_RNA) where: Base-Base interactions energy: -311.330 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.357 local terms energy: -139.549466 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 7.363 (S_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: 19 Temperature: 1.300000 Total energy: -475.609841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.735152 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -141.228 Base-Backbone interact. energy: -1.875 local terms energy: -140.052954 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 17.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -399.848967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303068 (E_RNA) where: Base-Base interactions energy: -296.280 where: short stacking energy: -109.577 Base-Backbone interact. energy: 0.479 local terms energy: -109.502252 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -614.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543299 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -177.250 Base-Backbone interact. energy: 3.449 local terms energy: -187.342007 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -581.999760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640220 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -179.663 Base-Backbone interact. energy: -0.811 local terms energy: -164.496101 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -597.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460897 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -168.678 Base-Backbone interact. energy: 0.767 local terms energy: -170.577188 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -574.147683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433595 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.186 local terms energy: -181.103049 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. 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: -556.842938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148583 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.810 local terms energy: -166.643185 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -544.264703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669755 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -151.196 Base-Backbone interact. energy: 1.172 local terms energy: -158.344433 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -493.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.143673 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -140.963 Base-Backbone interact. energy: 0.862 local terms energy: -157.606516 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -451.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.085964 (E_RNA) where: Base-Base interactions energy: -317.188 where: short stacking energy: -128.348 Base-Backbone interact. energy: -2.454 local terms energy: -147.444598 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 15.691 (S_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: 20 Temperature: 1.300000 Total energy: -511.423441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919792 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.850 local terms energy: -145.191427 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -409.102764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.102764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.914275 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -114.791 Base-Backbone interact. energy: 5.977 local terms energy: -127.574756 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -605.015595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907271 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -172.280 Base-Backbone interact. energy: 2.333 local terms energy: -169.269638 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -595.366357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305512 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -161.027 Base-Backbone interact. energy: 2.489 local terms energy: -173.775224 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 2.939 (S_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: 21 Temperature: 1.000000 Total energy: -567.780762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913082 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -159.078 Base-Backbone interact. energy: -1.311 local terms energy: -159.295332 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -564.415315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.415315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979449 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -150.948 Base-Backbone interact. energy: -2.633 local terms energy: -179.134146 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -569.134900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580788 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.009 local terms energy: -165.331475 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -545.506206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730089 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.558 local terms energy: -163.970146 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 2.224 (S_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: 21 Temperature: 1.200000 Total energy: -491.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198151 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -138.027 Base-Backbone interact. energy: -1.409 local terms energy: -153.009704 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -510.073259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513245 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.549 local terms energy: -139.595265 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -448.826168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.826168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.008087 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -118.667 Base-Backbone interact. energy: -1.566 local terms energy: -124.393045 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -405.522556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.522556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.974992 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -120.249 Base-Backbone interact. energy: 7.498 local terms energy: -123.173464 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 14.452 (S_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: 22 Temperature: 0.900000 Total energy: -607.711372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155303 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -172.056 Base-Backbone interact. energy: 0.049 local terms energy: -183.639218 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -589.145530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924453 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -156.627 Base-Backbone interact. energy: 0.647 local terms energy: -172.393305 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 7.779 (S_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: 22 Temperature: 1.000000 Total energy: -553.674763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016025 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -152.076 Base-Backbone interact. energy: -1.705 local terms energy: -173.273315 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627644 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -169.061 Base-Backbone interact. energy: 2.117 local terms energy: -155.955497 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -552.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478390 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -153.329 Base-Backbone interact. energy: 2.934 local terms energy: -167.813855 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -539.059324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.835032 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -163.341 Base-Backbone interact. energy: 5.106 local terms energy: -168.839366 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -508.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045835 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -133.620 Base-Backbone interact. energy: 3.905 local terms energy: -148.643425 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -500.996147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991077 (E_RNA) where: Base-Base interactions energy: -356.114 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.490 local terms energy: -148.387859 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -460.816630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348273 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.767 local terms energy: -141.684193 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -401.781818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.781818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.394237 (E_RNA) where: Base-Base interactions energy: -290.456 where: short stacking energy: -120.140 Base-Backbone interact. energy: -1.739 local terms energy: -123.199621 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 13.612 (S_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: 23 Temperature: 0.900000 Total energy: -619.120839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.120839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.635779 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -181.130 Base-Backbone interact. energy: 0.043 local terms energy: -181.905539 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -598.000747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830182 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.800 local terms energy: -178.377817 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.829 (S_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: 23 Temperature: 1.000000 Total energy: -558.224958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142893 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -153.672 Base-Backbone interact. energy: -1.006 local terms energy: -165.615648 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -566.888003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084074 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -155.046 Base-Backbone interact. energy: -2.368 local terms energy: -158.628360 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -535.812271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508702 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -151.391 Base-Backbone interact. energy: 1.912 local terms energy: -167.736142 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 3.696 (S_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: 23 Temperature: 1.150000 Total energy: -523.178597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391996 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.903 local terms energy: -136.292888 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -525.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461945 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -142.646 Base-Backbone interact. energy: -1.085 local terms energy: -161.182511 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -513.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.889776 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.436 local terms energy: -134.797782 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -446.338998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.338998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.682471 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -122.267 Base-Backbone interact. energy: 2.897 local terms energy: -142.739226 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -430.942639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.942639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512502 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -119.028 Base-Backbone interact. energy: 2.566 local terms energy: -114.437933 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.411166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666628 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -182.136 Base-Backbone interact. energy: -1.854 local terms energy: -181.521816 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -596.160019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831870 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -165.495 Base-Backbone interact. energy: 0.093 local terms energy: -172.367290 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 3.672 (S_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: 24 Temperature: 1.000000 Total energy: -572.293843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417120 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.857 local terms energy: -152.702241 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -563.449623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985011 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -156.213 Base-Backbone interact. energy: 0.548 local terms energy: -169.022898 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.535 (S_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: -530.135354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072062 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -150.825 Base-Backbone interact. energy: -1.155 local terms energy: -145.106678 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -518.607832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940128 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -143.218 Base-Backbone interact. energy: 2.768 local terms energy: -163.441058 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -525.164669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544300 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.278 local terms energy: -141.618305 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 7.380 (S_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: 24 Temperature: 1.250000 Total energy: -504.005604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766124 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.956 local terms energy: -147.155743 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. 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: -461.987403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.987403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849714 (E_RNA) where: Base-Base interactions energy: -328.136 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.367 local terms energy: -140.346818 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -416.879188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.879188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.931391 (E_RNA) where: Base-Base interactions energy: -305.965 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.569 local terms energy: -128.398004 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 18.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -618.598207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.598207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.192464 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -191.383 Base-Backbone interact. energy: -1.729 local terms energy: -186.072126 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -588.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758302 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.415 local terms energy: -167.566413 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 4.264 (S_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: 25 Temperature: 1.000000 Total energy: -558.962763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816110 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -169.654 Base-Backbone interact. energy: 0.802 local terms energy: -174.139544 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 2.853 (S_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: -551.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718894 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.830 local terms energy: -160.393245 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -558.872128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762357 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.892 local terms energy: -164.833896 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -523.153085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865471 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.813 local terms energy: -145.521264 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -508.964124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.189164 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.151 local terms energy: -174.927431 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 6.225 (S_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: 25 Temperature: 1.250000 Total energy: -487.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455674 (E_RNA) where: Base-Base interactions energy: -361.421 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.343 local terms energy: -127.691464 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -439.552922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.552922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.130150 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -117.678 Base-Backbone interact. energy: 0.864 local terms energy: -124.163426 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -400.042749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.042749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.336130 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -92.633 Base-Backbone interact. energy: 1.123 local terms energy: -133.537317 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -618.589064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.589064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.608189 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -184.143 Base-Backbone interact. energy: -1.225 local terms energy: -176.704598 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -612.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.698187 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.607 local terms energy: -187.677477 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -562.166937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110133 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -151.960 Base-Backbone interact. energy: 0.122 local terms energy: -160.821563 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -536.813931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.813931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352377 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -160.138 Base-Backbone interact. energy: 2.167 local terms energy: -166.150576 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -578.492179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595043 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -158.304 Base-Backbone interact. energy: -1.526 local terms energy: -166.703236 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. 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: -543.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993656 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.359 local terms energy: -155.568612 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -523.134922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127920 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.319 local terms energy: -173.681850 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -498.466507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393601 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -137.743 Base-Backbone interact. energy: -1.110 local terms energy: -156.683115 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -409.566585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.138413 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -99.699 Base-Backbone interact. energy: 0.488 local terms energy: -120.907081 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 5.572 (S_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: 26 Temperature: 1.350000 Total energy: -405.796987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.796987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.368727 (E_RNA) where: Base-Base interactions energy: -274.458 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.175 local terms energy: -144.735236 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 13.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -634.988244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.988244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.198527 (E_RNA) where: Base-Base interactions energy: -455.242 where: short stacking energy: -171.422 Base-Backbone interact. energy: 0.038 local terms energy: -184.994766 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -576.814502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887888 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -154.855 Base-Backbone interact. energy: -1.068 local terms energy: -163.685888 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -595.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437985 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.037 local terms energy: -178.017900 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -596.645536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148527 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -149.319 Base-Backbone interact. energy: -1.041 local terms energy: -180.265179 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -533.356965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.356965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.773262 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -148.727 Base-Backbone interact. energy: 1.578 local terms energy: -161.232786 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -530.684832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.684832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140925 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -149.313 Base-Backbone interact. energy: 0.301 local terms energy: -160.699024 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -549.319884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750000 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -159.056 Base-Backbone interact. energy: 2.201 local terms energy: -185.366204 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.109305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.351875 (E_RNA) where: Base-Base interactions energy: -338.469 where: short stacking energy: -136.346 Base-Backbone interact. energy: 1.475 local terms energy: -152.357756 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -423.630795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.630795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705824 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -102.467 Base-Backbone interact. energy: 0.584 local terms energy: -128.415757 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 13.075 (S_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: 27 Temperature: 1.350000 Total energy: -408.422996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.649622 (E_RNA) where: Base-Base interactions energy: -287.682 where: short stacking energy: -104.871 Base-Backbone interact. energy: -3.323 local terms energy: -134.645394 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 17.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -610.548876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.116467 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -168.895 Base-Backbone interact. energy: 3.209 local terms energy: -185.956872 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -571.743587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420602 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -162.239 Base-Backbone interact. energy: 6.654 local terms energy: -161.083776 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -593.872100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961185 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.833 local terms energy: -152.706427 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -600.202307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845490 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.776 local terms energy: -178.531112 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -548.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282541 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -172.850 Base-Backbone interact. energy: 0.961 local terms energy: -157.255677 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.492254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345441 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.171 local terms energy: -136.115693 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -527.322627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731170 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -155.707 Base-Backbone interact. energy: 3.224 local terms energy: -152.770284 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -485.917561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.917561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.193743 (E_RNA) where: Base-Base interactions energy: -338.564 where: short stacking energy: -135.458 Base-Backbone interact. energy: 1.577 local terms energy: -156.207360 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -435.958389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812222 (E_RNA) where: Base-Base interactions energy: -306.709 where: short stacking energy: -126.206 Base-Backbone interact. energy: 1.386 local terms energy: -144.489714 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -398.823501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.006302 (E_RNA) where: Base-Base interactions energy: -307.777 where: short stacking energy: -115.312 Base-Backbone interact. energy: 2.919 local terms energy: -110.148765 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -623.347584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.781691 (E_RNA) where: Base-Base interactions energy: -460.602 where: short stacking energy: -177.414 Base-Backbone interact. energy: 3.331 local terms energy: -169.511115 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -614.020923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.298202 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.256 local terms energy: -179.557397 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -554.913119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400871 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -142.116 Base-Backbone interact. energy: -2.001 local terms energy: -163.177474 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -589.315469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494080 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.575 local terms energy: -174.606670 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -557.920734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.920734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643542 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -171.162 Base-Backbone interact. energy: 2.715 local terms energy: -161.344689 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. 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: -546.382897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077972 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -151.996 Base-Backbone interact. energy: 0.802 local terms energy: -177.972942 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -482.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027136 (E_RNA) where: Base-Base interactions energy: -344.169 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.994 local terms energy: -144.863781 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -514.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711463 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.766 local terms energy: -152.121914 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -393.717370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.638821 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.146 local terms energy: -124.727423 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -388.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452711 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -109.863 Base-Backbone interact. energy: 0.303 local terms energy: -121.352930 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -626.864997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.864997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.518987 (E_RNA) where: Base-Base interactions energy: -467.612 where: short stacking energy: -178.273 Base-Backbone interact. energy: -1.452 local terms energy: -158.455441 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -601.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045856 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.676 local terms energy: -170.886712 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -594.063022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603228 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.544 local terms energy: -177.291499 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -557.726567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233972 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.876 local terms energy: -148.276744 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -548.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284957 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -152.044 Base-Backbone interact. energy: 0.759 local terms energy: -172.430364 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -553.891204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066774 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -157.102 Base-Backbone interact. energy: 0.351 local terms energy: -164.288067 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 4.176 (S_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: 30 Temperature: 1.200000 Total energy: -511.100600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884781 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -136.749 Base-Backbone interact. energy: -1.253 local terms energy: -156.939353 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -474.512067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.156721 (E_RNA) where: Base-Base interactions energy: -346.261 where: short stacking energy: -132.591 Base-Backbone interact. energy: 3.973 local terms energy: -137.868618 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. 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: -435.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.147238 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -129.509 Base-Backbone interact. energy: -1.297 local terms energy: -128.227435 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -362.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410682 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.135 local terms energy: -128.224941 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 16.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -633.329419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.329419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.349401 (E_RNA) where: Base-Base interactions energy: -457.743 where: short stacking energy: -169.783 Base-Backbone interact. energy: -1.180 local terms energy: -175.426306 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -610.949925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812553 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -167.575 Base-Backbone interact. energy: -1.610 local terms energy: -174.877503 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -595.766130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998770 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -166.119 Base-Backbone interact. energy: 0.655 local terms energy: -169.713588 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -551.437375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699893 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -159.853 Base-Backbone interact. energy: 0.174 local terms energy: -165.616896 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.263 (S_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: 31 Temperature: 1.100000 Total energy: -545.329499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641400 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -155.697 Base-Backbone interact. energy: 0.407 local terms energy: -154.353924 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 12.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -553.580295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022206 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -157.227 Base-Backbone interact. energy: 1.789 local terms energy: -162.696886 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 4.442 (S_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: 31 Temperature: 1.200000 Total energy: -511.585728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341675 (E_RNA) where: Base-Base interactions energy: -369.682 where: short stacking energy: -150.443 Base-Backbone interact. energy: 1.403 local terms energy: -147.062993 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -463.116541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.116541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.904116 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -109.967 Base-Backbone interact. energy: -1.214 local terms energy: -137.294264 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -467.940227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.940227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628951 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -132.958 Base-Backbone interact. energy: -2.334 local terms energy: -135.467791 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -380.059816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.059816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.327817 (E_RNA) where: Base-Base interactions energy: -283.755 where: short stacking energy: -111.747 Base-Backbone interact. energy: 6.060 local terms energy: -119.632167 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 17.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -626.033132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.033132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.596176 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -172.407 Base-Backbone interact. energy: 0.211 local terms energy: -173.036907 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -602.262365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649167 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -169.624 Base-Backbone interact. energy: -1.167 local terms energy: -184.562074 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -606.635714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724175 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -168.457 Base-Backbone interact. energy: 1.445 local terms energy: -171.256878 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -560.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835711 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -170.486 Base-Backbone interact. energy: 0.996 local terms energy: -163.230331 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -547.110917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267314 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -153.241 Base-Backbone interact. energy: -1.322 local terms energy: -167.364942 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 7.156 (S_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: 32 Temperature: 1.150000 Total energy: -522.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385972 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -141.657 Base-Backbone interact. energy: 3.987 local terms energy: -140.668076 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 9.825 (S_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: 32 Temperature: 1.200000 Total energy: -503.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.832884 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -133.659 Base-Backbone interact. energy: -2.704 local terms energy: -157.865331 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -478.805852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.805852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644900 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -147.239 Base-Backbone interact. energy: -1.466 local terms energy: -138.561816 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -458.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770496 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.741 local terms energy: -116.710379 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -393.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.649227 (E_RNA) where: Base-Base interactions energy: -280.480 where: short stacking energy: -104.190 Base-Backbone interact. energy: 3.794 local terms energy: -128.963907 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -638.146272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.146272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.488064 (E_RNA) where: Base-Base interactions energy: -457.850 where: short stacking energy: -160.036 Base-Backbone interact. energy: 0.010 local terms energy: -181.647259 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -622.530635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.530635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528659 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.985 local terms energy: -184.217032 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -604.444020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952975 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -169.312 Base-Backbone interact. energy: -1.248 local terms energy: -177.492720 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -580.366806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052787 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -167.937 Base-Backbone interact. energy: 0.249 local terms energy: -172.183638 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -546.383718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.423324 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.243 local terms energy: -170.140303 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 4.040 (S_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: 33 Temperature: 1.150000 Total energy: -511.008035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.008035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619590 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.397 local terms energy: -138.895827 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 5.612 (S_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: 33 Temperature: 1.200000 Total energy: -508.096372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.291231 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -138.705 Base-Backbone interact. energy: -1.471 local terms energy: -141.173011 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.331963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.794736 (E_RNA) where: Base-Base interactions energy: -330.962 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.337 local terms energy: -143.496069 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -460.964271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.317742 (E_RNA) where: Base-Base interactions energy: -342.606 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.487 local terms energy: -127.224315 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -415.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.529074 (E_RNA) where: Base-Base interactions energy: -298.646 where: short stacking energy: -111.360 Base-Backbone interact. energy: 0.879 local terms energy: -123.762062 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -636.332814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.332814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.417509 (E_RNA) where: Base-Base interactions energy: -453.542 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.805 local terms energy: -183.069883 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -611.382966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.382966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.104913 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -170.142 Base-Backbone interact. energy: 1.373 local terms energy: -175.928361 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -596.124825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.124825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078591 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.293 local terms energy: -177.559966 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 4.954 (S_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: 34 Temperature: 1.050000 Total energy: -593.750521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597505 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.713 local terms energy: -181.750890 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -549.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818695 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.891 local terms energy: -164.455848 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -489.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904484 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -121.208 Base-Backbone interact. energy: -1.181 local terms energy: -154.949105 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -521.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878983 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -153.279 Base-Backbone interact. energy: 5.644 local terms energy: -156.476559 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -485.283982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.946893 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -149.285 Base-Backbone interact. energy: 4.033 local terms energy: -128.377575 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -411.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.699304 (E_RNA) where: Base-Base interactions energy: -281.898 where: short stacking energy: -92.165 Base-Backbone interact. energy: 0.850 local terms energy: -139.650452 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 9.613 (S_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: 34 Temperature: 1.350000 Total energy: -413.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.708838 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.602 local terms energy: -129.926446 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -629.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.430731 (E_RNA) where: Base-Base interactions energy: -452.623 where: short stacking energy: -169.987 Base-Backbone interact. energy: -2.503 local terms energy: -174.304965 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -616.305217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.305217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.046849 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -156.049 Base-Backbone interact. energy: -2.311 local terms energy: -180.718662 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 6.742 (S_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: 35 Temperature: 1.000000 Total energy: -588.350853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347753 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -178.567 Base-Backbone interact. energy: 6.028 local terms energy: -176.723922 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 4.997 (S_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: 35 Temperature: 1.050000 Total energy: -592.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999994 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -168.272 Base-Backbone interact. energy: 1.009 local terms energy: -179.674755 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -541.844152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715774 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.794 local terms energy: -158.960239 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -531.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599018 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.983 local terms energy: -146.212391 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -493.116529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187040 (E_RNA) where: Base-Base interactions energy: -349.504 where: short stacking energy: -128.990 Base-Backbone interact. energy: 2.518 local terms energy: -153.200745 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -437.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.767725 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -114.024 Base-Backbone interact. energy: 2.191 local terms energy: -116.167504 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -478.506234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.506234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.261393 (E_RNA) where: Base-Base interactions energy: -349.397 where: short stacking energy: -135.573 Base-Backbone interact. energy: 0.431 local terms energy: -141.295817 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 11.755 (S_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: 35 Temperature: 1.350000 Total energy: -416.031967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.031967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.317317 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.271 local terms energy: -126.216958 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -617.634191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.634191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.063276 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -174.117 Base-Backbone interact. energy: 2.378 local terms energy: -180.552047 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -612.941773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.941773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168567 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -161.108 Base-Backbone interact. energy: 0.109 local terms energy: -170.362853 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -598.033727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736055 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.675 local terms energy: -159.309275 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -593.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233998 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.245 local terms energy: -178.429260 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -556.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046013 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -169.326 Base-Backbone interact. energy: -1.195 local terms energy: -168.431549 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -561.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014603 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -160.247 Base-Backbone interact. energy: 3.078 local terms energy: -166.650735 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -445.047922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.047922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.435272 (E_RNA) where: Base-Base interactions energy: -317.052 where: short stacking energy: -121.575 Base-Backbone interact. energy: -1.534 local terms energy: -134.849295 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -488.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971399 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.541 local terms energy: -142.866186 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -450.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.280169 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -111.795 Base-Backbone interact. energy: 0.332 local terms energy: -140.053190 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 3.954 (S_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: 36 Temperature: 1.350000 Total energy: -452.121771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.454192 (E_RNA) where: Base-Base interactions energy: -311.823 where: short stacking energy: -119.354 Base-Backbone interact. energy: -1.933 local terms energy: -148.698344 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -622.019362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.319545 (E_RNA) where: Base-Base interactions energy: -448.985 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.107 local terms energy: -177.227644 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -608.326743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.326743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548274 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -173.132 Base-Backbone interact. energy: -1.242 local terms energy: -180.058583 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -595.895923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101849 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -166.279 Base-Backbone interact. energy: -1.876 local terms energy: -161.634292 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -581.528343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374171 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -164.590 Base-Backbone interact. energy: 0.199 local terms energy: -181.204553 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -545.243792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857996 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -160.146 Base-Backbone interact. energy: 0.356 local terms energy: -166.824513 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -534.645440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.903163 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -146.869 Base-Backbone interact. energy: -1.653 local terms energy: -151.645009 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -452.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759571 (E_RNA) where: Base-Base interactions energy: -327.713 where: short stacking energy: -124.707 Base-Backbone interact. energy: -1.210 local terms energy: -131.836637 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -466.262525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.262525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850184 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -119.421 Base-Backbone interact. energy: 3.344 local terms energy: -132.742132 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -454.551684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.551684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.093690 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -120.501 Base-Backbone interact. energy: 1.869 local terms energy: -153.615696 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 6.542 (S_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: 37 Temperature: 1.350000 Total energy: -471.292778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520599 (E_RNA) where: Base-Base interactions energy: -347.531 where: short stacking energy: -135.844 Base-Backbone interact. energy: 2.704 local terms energy: -135.694034 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -626.139589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.139589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.988846 (E_RNA) where: Base-Base interactions energy: -459.210 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.766 local terms energy: -171.012883 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -591.667128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338928 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -162.494 Base-Backbone interact. energy: -1.014 local terms energy: -181.658817 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 4.672 (S_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: 38 Temperature: 1.000000 Total energy: -587.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193081 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.343 local terms energy: -174.792783 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -577.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554176 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.541 local terms energy: -162.620196 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.474888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392206 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.821 local terms energy: -155.767847 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -530.949462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860967 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.727 local terms energy: -151.965751 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -495.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.538662 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.638 local terms energy: -144.458665 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.746042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.746042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494379 (E_RNA) where: Base-Base interactions energy: -317.501 where: short stacking energy: -118.558 Base-Backbone interact. energy: -1.227 local terms energy: -124.765788 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -474.848649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.848649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737422 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -126.191 Base-Backbone interact. energy: -1.556 local terms energy: -128.098569 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -410.921666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.125953 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -111.822 Base-Backbone interact. energy: 0.675 local terms energy: -131.648040 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -636.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.182791 (E_RNA) where: Base-Base interactions energy: -460.003 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.006 local terms energy: -183.174021 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -605.196257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219649 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -182.009 Base-Backbone interact. energy: -0.390 local terms energy: -184.363454 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -597.901431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313685 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -173.048 Base-Backbone interact. energy: 1.425 local terms energy: -178.036449 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.640225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097210 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.462 local terms energy: -143.520258 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -550.006422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453914 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.653 local terms energy: -153.537356 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.784159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522462 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.467 local terms energy: -154.900137 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -503.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909428 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.404 local terms energy: -135.546184 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -500.814461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213727 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -138.806 Base-Backbone interact. energy: 5.674 local terms energy: -147.077815 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -444.904478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.904478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203729 (E_RNA) where: Base-Base interactions energy: -314.587 where: short stacking energy: -121.697 Base-Backbone interact. energy: 0.345 local terms energy: -136.961994 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -460.346629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.042944 (E_RNA) where: Base-Base interactions energy: -336.530 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.217 local terms energy: -136.296031 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -631.317037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.317037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.681979 (E_RNA) where: Base-Base interactions energy: -459.191 where: short stacking energy: -175.135 Base-Backbone interact. energy: -1.082 local terms energy: -172.408574 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -615.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.596462 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.147 local terms energy: -200.422745 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -599.644588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312354 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.468 local terms energy: -168.442770 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -588.041642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676940 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -164.134 Base-Backbone interact. energy: 0.147 local terms energy: -178.627213 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -552.057803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461479 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -160.953 Base-Backbone interact. energy: 0.683 local terms energy: -165.185921 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -542.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852451 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -152.942 Base-Backbone interact. energy: 3.820 local terms energy: -172.458759 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.888 (S_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: 40 Temperature: 1.200000 Total energy: -517.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501091 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -136.843 Base-Backbone interact. energy: 1.446 local terms energy: -157.570943 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -469.293649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864675 (E_RNA) where: Base-Base interactions energy: -347.994 where: short stacking energy: -132.672 Base-Backbone interact. energy: 0.064 local terms energy: -128.934800 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -475.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.354004 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.929 local terms energy: -136.667407 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -419.087977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.087977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.817094 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.264 local terms energy: -131.379842 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 15.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -634.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.313209 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.926 local terms energy: -192.007902 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -602.926114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217084 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.298 local terms energy: -184.771864 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.589153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485201 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -175.205 Base-Backbone interact. energy: 1.875 local terms energy: -173.157322 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 5.896 (S_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: 41 Temperature: 1.050000 Total energy: -564.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755477 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -152.624 Base-Backbone interact. energy: -1.547 local terms energy: -165.266786 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -558.182671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596852 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -161.302 Base-Backbone interact. energy: 1.281 local terms energy: -169.085388 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -566.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922054 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -152.053 Base-Backbone interact. energy: -1.816 local terms energy: -166.583342 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -525.146863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731653 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -164.716 Base-Backbone interact. energy: -2.231 local terms energy: -149.971121 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -476.111502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908844 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -147.242 Base-Backbone interact. energy: 7.650 local terms energy: -136.605749 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -437.162480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.162480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.520496 (E_RNA) where: Base-Base interactions energy: -320.428 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.062 local terms energy: -129.030747 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 12.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -427.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.294735 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -110.727 Base-Backbone interact. energy: 0.075 local terms energy: -116.603385 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -638.501131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.501131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.216467 (E_RNA) where: Base-Base interactions energy: -448.457 where: short stacking energy: -171.250 Base-Backbone interact. energy: 0.244 local terms energy: -192.003889 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -605.500784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.500784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852399 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -170.251 Base-Backbone interact. energy: -1.422 local terms energy: -176.608012 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -574.339660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750461 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -165.888 Base-Backbone interact. energy: 0.362 local terms energy: -174.239503 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -573.927863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314379 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.325 local terms energy: -172.654439 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 3.387 (S_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: 42 Temperature: 1.100000 Total energy: -592.210717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116073 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.963 local terms energy: -170.128969 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -546.582304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174747 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.316 local terms energy: -170.582957 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 3.592 (S_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: 42 Temperature: 1.200000 Total energy: -549.764600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771825 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -150.648 Base-Backbone interact. energy: 1.195 local terms energy: -159.440710 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -506.630829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.630829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416319 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -150.348 Base-Backbone interact. energy: 0.374 local terms energy: -150.031757 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -417.509312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.509312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.593684 (E_RNA) where: Base-Base interactions energy: -313.259 where: short stacking energy: -129.753 Base-Backbone interact. energy: -1.369 local terms energy: -107.964920 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -414.327647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.327647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.340662 (E_RNA) where: Base-Base interactions energy: -284.279 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.864 local terms energy: -141.196994 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -619.544716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.544716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.653576 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -175.269 Base-Backbone interact. energy: 2.732 local terms energy: -175.232960 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -598.372126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061098 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -170.183 Base-Backbone interact. energy: 2.149 local terms energy: -173.204647 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -598.689186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221486 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -166.757 Base-Backbone interact. energy: -1.069 local terms energy: -174.026881 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 2.532 (S_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: 43 Temperature: 1.050000 Total energy: -586.810696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792051 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -170.227 Base-Backbone interact. energy: 1.191 local terms energy: -172.489911 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -566.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835565 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -169.453 Base-Backbone interact. energy: -1.784 local terms energy: -160.701915 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -565.959036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024325 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -157.731 Base-Backbone interact. energy: 1.998 local terms energy: -166.107565 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -521.241147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118137 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -143.837 Base-Backbone interact. energy: 0.444 local terms energy: -153.878946 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -520.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.133640 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -154.103 Base-Backbone interact. energy: -1.799 local terms energy: -167.395364 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -406.134720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.134720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.611219 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.991 local terms energy: -124.081601 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -437.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660793 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -112.164 Base-Backbone interact. energy: -1.751 local terms energy: -134.581508 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -619.722096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.722096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023782 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -171.795 Base-Backbone interact. energy: 1.346 local terms energy: -177.479561 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -611.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.271781 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -163.376 Base-Backbone interact. energy: -1.208 local terms energy: -170.890393 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 2.264 (S_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: 44 Temperature: 1.000000 Total energy: -630.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.311512 (E_RNA) where: Base-Base interactions energy: -444.024 where: short stacking energy: -165.466 Base-Backbone interact. energy: -1.447 local terms energy: -186.839909 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -588.061993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304305 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -170.204 Base-Backbone interact. energy: -2.349 local terms energy: -170.224939 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -556.230610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565781 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.536 local terms energy: -156.617106 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -520.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116979 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -150.517 Base-Backbone interact. energy: 3.333 local terms energy: -162.939791 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -512.964602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469863 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.036 local terms energy: -161.945353 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 12.505 (S_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: 44 Temperature: 1.250000 Total energy: -530.953555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490450 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.858 local terms energy: -159.912318 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -443.766407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.766407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.518091 (E_RNA) where: Base-Base interactions energy: -333.851 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.035 local terms energy: -118.631624 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -383.277815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.277815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.388702 (E_RNA) where: Base-Base interactions energy: -264.680 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.839 local terms energy: -125.869922 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -634.703698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.703698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.172783 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -163.844 Base-Backbone interact. energy: -1.138 local terms energy: -190.322321 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -624.846331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.846331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.534293 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -160.675 Base-Backbone interact. energy: -1.331 local terms energy: -181.135514 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -617.873746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.873746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.201872 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.935 local terms energy: -174.006331 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -577.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938971 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.302 local terms energy: -165.904716 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -571.392876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.392876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349353 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -169.153 Base-Backbone interact. energy: 3.035 local terms energy: -173.662729 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -534.401560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052945 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -151.090 Base-Backbone interact. energy: -1.488 local terms energy: -159.528012 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 4.651 (S_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: 45 Temperature: 1.200000 Total energy: -532.951934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429991 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -142.501 Base-Backbone interact. energy: 0.546 local terms energy: -167.568014 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -502.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.296626 (E_RNA) where: Base-Base interactions energy: -357.457 where: short stacking energy: -136.929 Base-Backbone interact. energy: -1.014 local terms energy: -147.825359 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -451.826886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.826886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.124235 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -117.707 Base-Backbone interact. energy: -1.568 local terms energy: -136.531097 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -375.108903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.277740 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -86.370 Base-Backbone interact. energy: 1.118 local terms energy: -127.453344 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -631.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.524173 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.615 local terms energy: -192.626914 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -625.159400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.159400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.927271 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.223 local terms energy: -180.796856 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -610.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896836 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.792 local terms energy: -178.083855 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -589.309630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817308 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.549 local terms energy: -173.419646 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 2.508 (S_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: 46 Temperature: 1.100000 Total energy: -562.339512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002175 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -168.208 Base-Backbone interact. energy: 0.088 local terms energy: -163.980001 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -545.215265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610582 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -160.416 Base-Backbone interact. energy: 4.278 local terms energy: -160.317190 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 2.395 (S_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: 46 Temperature: 1.200000 Total energy: -504.533972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.223219 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.834 local terms energy: -144.234596 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -503.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418934 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -145.621 Base-Backbone interact. energy: 0.317 local terms energy: -147.297336 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -470.779422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811383 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -128.582 Base-Backbone interact. energy: 0.568 local terms energy: -127.754434 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -370.552999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.552999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103353 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.865 local terms energy: -109.391390 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 12.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -626.187836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.187836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.624513 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -164.351 Base-Backbone interact. energy: 0.318 local terms energy: -182.972370 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -631.942163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.942163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.818902 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -159.636 Base-Backbone interact. energy: 0.637 local terms energy: -187.250260 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -621.458813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.458813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.849936 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -171.136 Base-Backbone interact. energy: -1.289 local terms energy: -184.328600 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -576.549057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434415 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -162.729 Base-Backbone interact. energy: -1.197 local terms energy: -165.349956 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -565.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782988 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -163.779 Base-Backbone interact. energy: 0.271 local terms energy: -170.255900 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -540.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954896 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -159.499 Base-Backbone interact. energy: 1.713 local terms energy: -160.547744 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 5.216 (S_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: 47 Temperature: 1.200000 Total energy: -513.680439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.843465 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.730 local terms energy: -150.370536 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -484.702045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.702045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.489067 (E_RNA) where: Base-Base interactions energy: -347.531 where: short stacking energy: -131.947 Base-Backbone interact. energy: 0.699 local terms energy: -146.656742 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 8.787 (S_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: 47 Temperature: 1.300000 Total energy: -486.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243108 (E_RNA) where: Base-Base interactions energy: -354.763 where: short stacking energy: -140.485 Base-Backbone interact. energy: 0.938 local terms energy: -137.418578 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -399.623902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.623902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.465031 (E_RNA) where: Base-Base interactions energy: -282.703 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.707 local terms energy: -124.055253 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -627.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.829233 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -162.693 Base-Backbone interact. energy: 0.268 local terms energy: -179.739503 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -615.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.399309 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.555 local terms energy: -171.943423 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -607.534382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290480 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -167.855 Base-Backbone interact. energy: 0.003 local terms energy: -187.710629 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -617.984745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.984745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780371 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -163.294 Base-Backbone interact. energy: -1.561 local terms energy: -179.469248 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.081123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263642 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -150.234 Base-Backbone interact. energy: 0.531 local terms energy: -171.411358 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -544.564146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371177 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.845 local terms energy: -160.774214 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -496.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121658 (E_RNA) where: Base-Base interactions energy: -363.711 where: short stacking energy: -150.803 Base-Backbone interact. energy: 1.374 local terms energy: -140.784450 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -478.981204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.981204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.927747 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -133.216 Base-Backbone interact. energy: 1.287 local terms energy: -156.222802 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 12.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -414.144714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.144714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415326 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -117.252 Base-Backbone interact. energy: 0.403 local terms energy: -127.971511 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 7.271 (S_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: 48 Temperature: 1.350000 Total energy: -474.717266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786830 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -126.445 Base-Backbone interact. energy: 0.421 local terms energy: -139.363818 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -615.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.191584 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.699 local terms energy: -183.678068 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -624.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756015 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -178.888 Base-Backbone interact. energy: -1.776 local terms energy: -173.678349 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -590.513228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523831 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.404 local terms energy: -172.130520 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -592.965073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670770 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -162.430 Base-Backbone interact. energy: -1.327 local terms energy: -179.384083 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -556.902104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329850 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.898 local terms energy: -157.828176 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -547.152338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517440 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.109 local terms energy: -168.639559 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. 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: -492.846350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.846350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767185 (E_RNA) where: Base-Base interactions energy: -348.983 where: short stacking energy: -131.551 Base-Backbone interact. energy: -1.011 local terms energy: -149.773884 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -468.704283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.796633 (E_RNA) where: Base-Base interactions energy: -340.146 where: short stacking energy: -136.984 Base-Backbone interact. energy: 0.849 local terms energy: -139.499082 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -415.781454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.919369 (E_RNA) where: Base-Base interactions energy: -310.793 where: short stacking energy: -134.514 Base-Backbone interact. energy: 4.399 local terms energy: -120.525507 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 11.138 (S_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: 49 Temperature: 1.350000 Total energy: -478.593497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.593497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041680 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.760 local terms energy: -133.767866 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 6.448 (S_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: 50 Temperature: 0.900000 Total energy: -660.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.395802 (E_RNA) where: Base-Base interactions energy: -461.888 where: short stacking energy: -186.584 Base-Backbone interact. energy: -1.271 local terms energy: -199.236601 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -619.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.531786 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -163.484 Base-Backbone interact. energy: 0.057 local terms energy: -180.980258 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -603.884174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644436 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.248 local terms energy: -169.358513 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -591.673298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235982 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -167.604 Base-Backbone interact. energy: 0.716 local terms energy: -166.678022 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -562.751691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467834 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -165.787 Base-Backbone interact. energy: -2.651 local terms energy: -176.797528 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -559.113991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783891 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -154.372 Base-Backbone interact. energy: 1.891 local terms energy: -156.070211 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 2.670 (S_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: 50 Temperature: 1.200000 Total energy: -495.774484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.774484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545773 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -136.796 Base-Backbone interact. energy: -2.310 local terms energy: -146.652068 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -482.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.095940 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -129.103 Base-Backbone interact. energy: -1.168 local terms energy: -150.405805 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -459.665167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.665167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290710 (E_RNA) where: Base-Base interactions energy: -326.119 where: short stacking energy: -126.967 Base-Backbone interact. energy: 0.038 local terms energy: -145.209851 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -358.922303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.926516 (E_RNA) where: Base-Base interactions energy: -243.090 where: short stacking energy: -84.512 Base-Backbone interact. energy: -2.724 local terms energy: -118.112415 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 5.004 (S_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: 51 Temperature: 0.900000 Total energy: -653.953068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.953068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.461918 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -186.634 Base-Backbone interact. energy: -1.677 local terms energy: -185.965163 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -632.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.142603 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -177.039 Base-Backbone interact. energy: 1.241 local terms energy: -180.923306 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -610.125037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314279 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -169.163 Base-Backbone interact. energy: -1.188 local terms energy: -183.501317 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.696135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338857 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -172.878 Base-Backbone interact. energy: 0.452 local terms energy: -160.937465 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -572.459698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.313988 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -165.334 Base-Backbone interact. energy: 0.884 local terms energy: -163.571604 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -528.242951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540171 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -132.104 Base-Backbone interact. energy: -1.031 local terms energy: -164.811640 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -545.055775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497144 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -157.883 Base-Backbone interact. energy: -2.148 local terms energy: -148.817424 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -494.125810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618292 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.419 local terms energy: -156.704643 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -455.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.542694 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -119.486 Base-Backbone interact. energy: -1.507 local terms energy: -145.242870 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -378.048120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054139 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -108.583 Base-Backbone interact. energy: 1.485 local terms energy: -127.086195 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 10.006 (S_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: 52 Temperature: 0.900000 Total energy: -657.621869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.621869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.353569 (E_RNA) where: Base-Base interactions energy: -472.026 where: short stacking energy: -186.883 Base-Backbone interact. energy: -2.511 local terms energy: -184.816570 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -625.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.671557 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.625 local terms energy: -181.299963 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -604.111300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.875019 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.082 local terms energy: -170.219631 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -583.366799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917486 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -166.554 Base-Backbone interact. energy: -2.565 local terms energy: -184.705501 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -596.277375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261176 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -170.435 Base-Backbone interact. energy: 0.376 local terms energy: -175.728751 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545753 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.801 local terms energy: -154.364870 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -555.441267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179730 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -151.149 Base-Backbone interact. energy: -1.533 local terms energy: -149.983154 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -508.149976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.149976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091236 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.644 local terms energy: -152.705460 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -396.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.406544 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -112.148 Base-Backbone interact. energy: -2.817 local terms energy: -126.939904 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 13.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -443.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.699471 (E_RNA) where: Base-Base interactions energy: -323.785 where: short stacking energy: -120.905 Base-Backbone interact. energy: -3.012 local terms energy: -131.902311 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 15.019 (S_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: 53 Temperature: 0.900000 Total energy: -666.613183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.613183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.775151 (E_RNA) where: Base-Base interactions energy: -472.540 where: short stacking energy: -188.886 Base-Backbone interact. energy: 0.010 local terms energy: -195.244412 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -615.918662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.918662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666887 (E_RNA) where: Base-Base interactions energy: -452.803 where: short stacking energy: -162.882 Base-Backbone interact. energy: -1.165 local terms energy: -162.699008 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -593.013321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230220 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.461 local terms energy: -161.310173 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -573.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.165048 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -163.256 Base-Backbone interact. energy: -1.066 local terms energy: -173.538361 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -571.208520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663369 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.382 local terms energy: -167.196483 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.739628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118644 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -149.614 Base-Backbone interact. energy: -2.397 local terms energy: -140.012719 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -524.698190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247567 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.222 local terms energy: -159.424060 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -439.527299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593156 (E_RNA) where: Base-Base interactions energy: -299.239 where: short stacking energy: -118.975 Base-Backbone interact. energy: -1.403 local terms energy: -143.951541 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 5.066 (S_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: 53 Temperature: 1.300000 Total energy: -476.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768255 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.588 local terms energy: -138.378763 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -430.581889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.801331 (E_RNA) where: Base-Base interactions energy: -318.848 where: short stacking energy: -116.988 Base-Backbone interact. energy: 4.449 local terms energy: -124.402788 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -662.877213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.177251 (E_RNA) where: Base-Base interactions energy: -468.501 where: short stacking energy: -192.325 Base-Backbone interact. energy: -0.421 local terms energy: -195.255212 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -628.903893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.903893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.556546 (E_RNA) where: Base-Base interactions energy: -460.406 where: short stacking energy: -176.921 Base-Backbone interact. energy: 0.301 local terms energy: -169.451661 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -617.650845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.650845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.371654 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -168.622 Base-Backbone interact. energy: 0.851 local terms energy: -175.704775 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -578.592592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956252 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -168.718 Base-Backbone interact. energy: 0.262 local terms energy: -163.276997 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523240 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -150.222 Base-Backbone interact. energy: -3.256 local terms energy: -171.154759 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -532.978815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484080 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -148.035 Base-Backbone interact. energy: -1.597 local terms energy: -162.539219 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -535.640552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.640552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.861392 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -152.255 Base-Backbone interact. energy: 0.571 local terms energy: -167.205145 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -463.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931643 (E_RNA) where: Base-Base interactions energy: -323.597 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.592 local terms energy: -144.742372 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -471.326599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495157 (E_RNA) where: Base-Base interactions energy: -329.959 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.084 local terms energy: -148.452111 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -433.386205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.386205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.052345 (E_RNA) where: Base-Base interactions energy: -312.883 where: short stacking energy: -107.313 Base-Backbone interact. energy: 0.285 local terms energy: -129.454447 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -660.918945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.918945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.498376 (E_RNA) where: Base-Base interactions energy: -475.389 where: short stacking energy: -189.756 Base-Backbone interact. energy: -0.889 local terms energy: -188.220258 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. 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: -625.487288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.487288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.363052 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -160.706 Base-Backbone interact. energy: 0.306 local terms energy: -181.635655 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -620.808338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.808338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.851779 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -189.920 Base-Backbone interact. energy: -1.063 local terms energy: -167.705333 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -587.942663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878191 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -168.012 Base-Backbone interact. energy: 2.958 local terms energy: -156.896168 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.936 (S_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: 55 Temperature: 1.100000 Total energy: -535.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971430 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -163.220 Base-Backbone interact. energy: 0.312 local terms energy: -163.233952 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -552.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993459 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.910 local terms energy: -145.396564 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -537.832224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629634 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -148.184 Base-Backbone interact. energy: 1.262 local terms energy: -165.465319 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -486.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.153774 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -137.808 Base-Backbone interact. energy: 0.483 local terms energy: -127.822938 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -492.599313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.317630 (E_RNA) where: Base-Base interactions energy: -345.510 where: short stacking energy: -142.266 Base-Backbone interact. energy: 0.749 local terms energy: -155.555944 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -419.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.264434 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.485 local terms energy: -117.502175 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 4.627 (S_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: 56 Temperature: 0.900000 Total energy: -671.472347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.472347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.924049 (E_RNA) where: Base-Base interactions energy: -479.038 where: short stacking energy: -189.507 Base-Backbone interact. energy: 0.883 local terms energy: -195.769024 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -619.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.589557 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -177.024 Base-Backbone interact. energy: 2.179 local terms energy: -176.924232 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -612.829306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.829306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438047 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.456 local terms energy: -172.495011 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -580.418365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278865 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -160.065 Base-Backbone interact. energy: 0.151 local terms energy: -183.066390 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 4.861 (S_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: 56 Temperature: 1.100000 Total energy: -549.233584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796247 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -161.303 Base-Backbone interact. energy: -1.215 local terms energy: -160.690840 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.715767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.715767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.570530 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.316 local terms energy: -153.769121 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 9.855 (S_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: 56 Temperature: 1.200000 Total energy: -503.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.286065 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -135.281 Base-Backbone interact. energy: 4.550 local terms energy: -139.260757 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 2.787 (S_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: 56 Temperature: 1.250000 Total energy: -520.506685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.387105 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -146.739 Base-Backbone interact. energy: 3.329 local terms energy: -158.106391 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 3.880 (S_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: 56 Temperature: 1.300000 Total energy: -502.290481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464447 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -131.101 Base-Backbone interact. energy: 0.811 local terms energy: -137.960152 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -423.799134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.799134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.147409 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.603 local terms energy: -143.381369 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -666.869749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.109167 (E_RNA) where: Base-Base interactions energy: -474.463 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.991 local terms energy: -193.655192 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -610.005776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.005776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466691 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -162.296 Base-Backbone interact. energy: -2.482 local terms energy: -172.084871 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -609.020782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706191 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -177.712 Base-Backbone interact. energy: -1.018 local terms energy: -175.689126 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -588.287569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496340 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -165.018 Base-Backbone interact. energy: -2.294 local terms energy: -168.644890 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 5.209 (S_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: 57 Temperature: 1.100000 Total energy: -562.547044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839089 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -170.946 Base-Backbone interact. energy: 1.048 local terms energy: -164.838598 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -535.091062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281141 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -154.321 Base-Backbone interact. energy: 0.539 local terms energy: -158.667801 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 9.190 (S_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: 57 Temperature: 1.200000 Total energy: -497.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.968688 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -132.790 Base-Backbone interact. energy: -1.695 local terms energy: -133.894225 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.010570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.691551 (E_RNA) where: Base-Base interactions energy: -355.701 where: short stacking energy: -142.564 Base-Backbone interact. energy: 3.810 local terms energy: -151.800305 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -485.717213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.910746 (E_RNA) where: Base-Base interactions energy: -329.668 where: short stacking energy: -133.021 Base-Backbone interact. energy: 0.915 local terms energy: -159.158071 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -417.727059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.727059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.915743 (E_RNA) where: Base-Base interactions energy: -299.204 where: short stacking energy: -114.570 Base-Backbone interact. energy: -1.149 local terms energy: -127.563564 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 10.189 (S_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: 58 Temperature: 0.900000 Total energy: -651.448220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.061227 (E_RNA) where: Base-Base interactions energy: -473.592 where: short stacking energy: -189.616 Base-Backbone interact. energy: 0.931 local terms energy: -181.399813 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -602.201219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411114 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -173.207 Base-Backbone interact. energy: -1.406 local terms energy: -163.682705 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -611.829613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505388 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -169.814 Base-Backbone interact. energy: -1.156 local terms energy: -183.321655 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -577.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593785 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.775 local terms energy: -177.349638 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -573.535201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126813 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -166.158 Base-Backbone interact. energy: -2.287 local terms energy: -161.533022 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -520.331779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094703 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -152.522 Base-Backbone interact. energy: 4.018 local terms energy: -154.548936 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -536.549398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806056 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -154.436 Base-Backbone interact. energy: -1.591 local terms energy: -167.174689 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -452.830060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.830060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949290 (E_RNA) where: Base-Base interactions energy: -333.409 where: short stacking energy: -131.339 Base-Backbone interact. energy: 0.217 local terms energy: -125.756991 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 6.119 (S_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: 58 Temperature: 1.300000 Total energy: -500.528488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.528488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778204 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -155.436 Base-Backbone interact. energy: 0.860 local terms energy: -141.220026 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 2.250 (S_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: 58 Temperature: 1.350000 Total energy: -444.067598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.067598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.460729 (E_RNA) where: Base-Base interactions energy: -322.678 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.266 local terms energy: -128.048183 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -648.796485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.796485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.723165 (E_RNA) where: Base-Base interactions energy: -468.171 where: short stacking energy: -188.222 Base-Backbone interact. energy: -1.401 local terms energy: -181.150739 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -622.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.759804 (E_RNA) where: Base-Base interactions energy: -459.010 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.496 local terms energy: -164.253196 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -606.495519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.138351 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.823 local terms energy: -180.881235 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -570.547876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085221 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -157.885 Base-Backbone interact. energy: -1.722 local terms energy: -169.385540 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -564.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341306 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -160.136 Base-Backbone interact. energy: 1.205 local terms energy: -169.065063 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -522.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.806193 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.977 local terms energy: -157.003505 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -526.942698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129651 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -148.141 Base-Backbone interact. energy: 0.132 local terms energy: -175.684404 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -511.155540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.155540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.663811 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.027 local terms energy: -161.483766 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -467.926830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.926830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.210713 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -131.803 Base-Backbone interact. energy: 2.328 local terms energy: -132.266778 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -440.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.407223 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.193 local terms energy: -138.896921 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -631.966183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.966183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.341141 (E_RNA) where: Base-Base interactions energy: -456.441 where: short stacking energy: -176.794 Base-Backbone interact. energy: -1.148 local terms energy: -174.751531 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -637.976886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.976886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.093839 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -191.079 Base-Backbone interact. energy: -1.243 local terms energy: -183.731269 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -601.508696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316150 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -179.998 Base-Backbone interact. energy: -0.451 local terms energy: -172.712095 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 2.807 (S_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: 60 Temperature: 1.050000 Total energy: -582.939703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509942 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -153.047 Base-Backbone interact. energy: 0.433 local terms energy: -174.609122 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -574.974137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888004 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.175 local terms energy: -171.507973 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -544.015701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.015701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127670 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -148.521 Base-Backbone interact. energy: 0.814 local terms energy: -174.787231 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 9.112 (S_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: 60 Temperature: 1.200000 Total energy: -531.558607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493508 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.374 local terms energy: -157.759314 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 2.935 (S_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: 60 Temperature: 1.250000 Total energy: -508.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244129 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.545 local terms energy: -148.775221 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -444.793987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561694 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -134.389 Base-Backbone interact. energy: 1.877 local terms energy: -147.906533 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 12.768 (S_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: 60 Temperature: 1.350000 Total energy: -406.491682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.491682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.671105 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -113.277 Base-Backbone interact. energy: 0.680 local terms energy: -97.599821 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. 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: -637.786442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.502117 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.541 local terms energy: -179.835884 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -647.114739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.114739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.238404 (E_RNA) where: Base-Base interactions energy: -452.833 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.801 local terms energy: -194.604810 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -602.546806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438068 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.785 local terms energy: -178.528923 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -569.854927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500575 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -155.982 Base-Backbone interact. energy: 2.097 local terms energy: -170.400997 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -573.600904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689683 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -168.789 Base-Backbone interact. energy: 0.116 local terms energy: -162.995511 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -553.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889582 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -155.637 Base-Backbone interact. energy: 0.421 local terms energy: -159.705502 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -534.204072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747310 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -164.678 Base-Backbone interact. energy: 1.698 local terms energy: -162.995136 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -438.867617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.412494 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.641 local terms energy: -126.600585 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -517.740898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582204 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -147.097 Base-Backbone interact. energy: -1.771 local terms energy: -145.466904 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 6.841 (S_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: 61 Temperature: 1.350000 Total energy: -439.242844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.242844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715217 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.670 local terms energy: -135.054477 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -635.703436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.703436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.230043 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -172.980 Base-Backbone interact. energy: 1.605 local terms energy: -198.019230 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -629.430019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.430019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.691766 (E_RNA) where: Base-Base interactions energy: -453.740 where: short stacking energy: -183.864 Base-Backbone interact. energy: 0.882 local terms energy: -180.834138 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 4.262 (S_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: 62 Temperature: 1.000000 Total energy: -588.348972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581687 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -162.247 Base-Backbone interact. energy: -1.775 local terms energy: -165.150196 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -581.609702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.946054 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -165.203 Base-Backbone interact. energy: -1.451 local terms energy: -171.363551 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -559.445728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169500 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -169.352 Base-Backbone interact. energy: 1.260 local terms energy: -168.090203 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -541.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.916930 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -153.107 Base-Backbone interact. energy: 0.380 local terms energy: -153.187023 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -462.276772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939713 (E_RNA) where: Base-Base interactions energy: -324.326 where: short stacking energy: -131.172 Base-Backbone interact. energy: 1.527 local terms energy: -142.140723 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -519.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895783 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -154.536 Base-Backbone interact. energy: 2.821 local terms energy: -159.954574 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -471.805356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.805356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.627131 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.865 local terms energy: -142.352915 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 13.822 (S_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: 62 Temperature: 1.350000 Total energy: -416.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177380 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.862 local terms energy: -123.633090 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -633.047367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.047367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.860671 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -164.799 Base-Backbone interact. energy: -1.598 local terms energy: -191.265644 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -641.585120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.585120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.258465 (E_RNA) where: Base-Base interactions energy: -459.788 where: short stacking energy: -184.112 Base-Backbone interact. energy: -1.439 local terms energy: -184.030948 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -580.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531349 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.077 local terms energy: -167.606659 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. 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: -567.641576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514306 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -172.249 Base-Backbone interact. energy: -1.210 local terms energy: -168.701416 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -568.489088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848960 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.498 local terms energy: -166.435520 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -538.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736696 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -162.643 Base-Backbone interact. energy: -1.138 local terms energy: -160.896541 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 6.982 (S_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: 63 Temperature: 1.200000 Total energy: -502.863155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074219 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -141.804 Base-Backbone interact. energy: 1.311 local terms energy: -141.225598 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -511.574403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.206159 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -147.144 Base-Backbone interact. energy: 3.648 local terms energy: -153.078010 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 4.632 (S_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: 63 Temperature: 1.300000 Total energy: -507.400960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116677 (E_RNA) where: Base-Base interactions energy: -365.654 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.098 local terms energy: -146.560794 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -424.651550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.651550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.179164 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -111.885 Base-Backbone interact. energy: -1.143 local terms energy: -134.227917 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -633.011973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.011973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.432687 (E_RNA) where: Base-Base interactions energy: -451.755 where: short stacking energy: -159.844 Base-Backbone interact. energy: 0.625 local terms energy: -182.302690 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -634.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.067644 (E_RNA) where: Base-Base interactions energy: -460.716 where: short stacking energy: -189.138 Base-Backbone interact. energy: 0.102 local terms energy: -176.453486 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 2.977 (S_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: 64 Temperature: 1.000000 Total energy: -578.058876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935378 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.352 local terms energy: -175.939846 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -559.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795080 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -169.247 Base-Backbone interact. energy: 0.590 local terms energy: -163.365060 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -558.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125034 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -151.457 Base-Backbone interact. energy: -1.471 local terms energy: -163.037212 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -561.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808738 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -162.752 Base-Backbone interact. energy: 0.973 local terms energy: -166.644888 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -514.696063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322306 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -147.952 Base-Backbone interact. energy: -1.437 local terms energy: -151.505844 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -466.836489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.836489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.747958 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -117.968 Base-Backbone interact. energy: -2.058 local terms energy: -141.409100 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 3.911 (S_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: 64 Temperature: 1.300000 Total energy: -482.223554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.223554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892061 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.622 local terms energy: -137.546065 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.669 (S_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: 64 Temperature: 1.350000 Total energy: -380.844752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.576472 (E_RNA) where: Base-Base interactions energy: -271.473 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.197 local terms energy: -115.905951 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -650.394558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.394558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.062858 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -177.337 Base-Backbone interact. energy: -1.742 local terms energy: -183.904611 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -649.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.516537 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -189.119 Base-Backbone interact. energy: 0.123 local terms energy: -183.834747 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 2.516 (S_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: 65 Temperature: 1.000000 Total energy: -601.929171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738003 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.425 local terms energy: -167.985228 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -572.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029222 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -170.900 Base-Backbone interact. energy: 0.938 local terms energy: -167.990018 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -564.334304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323737 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -154.024 Base-Backbone interact. energy: -1.280 local terms energy: -164.886922 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -537.473482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.473482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876766 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -150.793 Base-Backbone interact. energy: -1.462 local terms energy: -161.758468 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -549.710789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333152 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -151.880 Base-Backbone interact. energy: 1.087 local terms energy: -156.609312 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -498.077478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.077478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082954 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.180 local terms energy: -152.591569 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -461.318254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.318254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976022 (E_RNA) where: Base-Base interactions energy: -328.275 where: short stacking energy: -123.032 Base-Backbone interact. energy: -1.898 local terms energy: -141.802323 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 10.658 (S_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: 65 Temperature: 1.350000 Total energy: -424.328052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.328052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.221985 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -113.740 Base-Backbone interact. energy: 0.094 local terms energy: -123.045444 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 4.894 (S_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: 66 Temperature: 0.900000 Total energy: -663.048580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.048580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.446721 (E_RNA) where: Base-Base interactions energy: -472.799 where: short stacking energy: -186.277 Base-Backbone interact. energy: -2.018 local terms energy: -189.629362 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -626.332557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.332557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.960083 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -177.401 Base-Backbone interact. energy: -1.108 local terms energy: -166.405752 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.749139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447338 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -168.794 Base-Backbone interact. energy: -1.027 local terms energy: -189.149297 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 3.698 (S_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: 66 Temperature: 1.050000 Total energy: -573.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143211 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -160.112 Base-Backbone interact. energy: -1.847 local terms energy: -170.658420 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -557.763918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677291 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.408 local terms energy: -165.087636 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655025 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -140.748 Base-Backbone interact. energy: 4.696 local terms energy: -144.298593 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -559.477740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189529 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.447 local terms energy: -160.511347 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -491.664034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.499158 (E_RNA) where: Base-Base interactions energy: -355.660 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.374 local terms energy: -143.213447 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -458.537971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377653 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -123.503 Base-Backbone interact. energy: -2.316 local terms energy: -143.182765 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -436.334563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.334563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.324978 (E_RNA) where: Base-Base interactions energy: -333.616 where: short stacking energy: -127.486 Base-Backbone interact. energy: 7.808 local terms energy: -115.516307 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -649.901938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.901938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.085602 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -182.319 Base-Backbone interact. energy: -0.563 local terms energy: -189.738963 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -624.782813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.348768 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -159.146 Base-Backbone interact. energy: 1.263 local terms energy: -182.073943 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.893468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022858 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -170.988 Base-Backbone interact. energy: -1.109 local terms energy: -172.541395 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -603.890361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565402 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -176.045 Base-Backbone interact. energy: -1.691 local terms energy: -170.569489 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -559.968173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102895 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -154.151 Base-Backbone interact. energy: -1.100 local terms energy: -164.073238 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -561.012548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702012 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -157.798 Base-Backbone interact. energy: 0.653 local terms energy: -159.413263 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -530.321035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.299500 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -130.985 Base-Backbone interact. energy: 0.226 local terms energy: -145.869567 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.053584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.741869 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -129.211 Base-Backbone interact. energy: -1.525 local terms energy: -122.490510 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 2.688 (S_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: 67 Temperature: 1.300000 Total energy: -489.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658465 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.496 local terms energy: -132.615229 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -449.845452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.845452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.386192 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -122.305 Base-Backbone interact. energy: 1.216 local terms energy: -121.064475 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -637.016554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.016554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411836 (E_RNA) where: Base-Base interactions energy: -458.642 where: short stacking energy: -173.599 Base-Backbone interact. energy: 0.475 local terms energy: -179.244220 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -646.277021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.277021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.822865 (E_RNA) where: Base-Base interactions energy: -467.695 where: short stacking energy: -180.364 Base-Backbone interact. energy: -1.280 local terms energy: -179.847932 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -605.880334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325464 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.799 local terms energy: -173.538617 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -564.978429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242218 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -171.319 Base-Backbone interact. energy: 0.159 local terms energy: -163.932145 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -567.573162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926752 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.369 local terms energy: -177.345690 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -533.285342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560335 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.976 local terms energy: -162.915587 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -495.416881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466857 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -128.308 Base-Backbone interact. energy: -1.430 local terms energy: -142.262935 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -518.612422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.612422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794287 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -137.768 Base-Backbone interact. energy: -1.661 local terms energy: -146.221958 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -427.695011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.695011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496032 (E_RNA) where: Base-Base interactions energy: -312.966 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.588 local terms energy: -141.941842 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 27.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -468.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.505085 (E_RNA) where: Base-Base interactions energy: -333.984 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.747 local terms energy: -141.774207 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. 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: -633.438955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.438955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.694926 (E_RNA) where: Base-Base interactions energy: -446.389 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.297 local terms energy: -187.008964 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -649.504848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.029442 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -188.819 Base-Backbone interact. energy: 0.021 local terms energy: -191.316907 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -604.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529976 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.103 local terms energy: -181.501415 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -586.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038755 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -149.161 Base-Backbone interact. energy: 2.880 local terms energy: -169.994368 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -556.067134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694701 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.322 local terms energy: -161.103626 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -542.855010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.855010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812185 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.062 local terms energy: -163.748334 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -465.258923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.258923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975914 (E_RNA) where: Base-Base interactions energy: -338.708 where: short stacking energy: -136.903 Base-Backbone interact. energy: 4.523 local terms energy: -140.790321 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -557.766115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335210 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -133.455 Base-Backbone interact. energy: 1.015 local terms energy: -164.169929 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -458.545495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.762100 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.326 local terms energy: -134.028135 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -488.039060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.311541 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.362 local terms energy: -142.117203 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -675.739320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.739320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.018472 (E_RNA) where: Base-Base interactions energy: -483.689 where: short stacking energy: -186.738 Base-Backbone interact. energy: -2.246 local terms energy: -192.083569 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -631.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.074345 (E_RNA) where: Base-Base interactions energy: -449.295 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.490 local terms energy: -182.288843 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -620.401780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.401780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.035263 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.500 local terms energy: -177.133539 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -565.316672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437469 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.755 local terms energy: -174.199529 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -533.739644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735995 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.145 local terms energy: -153.103973 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -533.998269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.873836 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -151.080 Base-Backbone interact. energy: -1.477 local terms energy: -142.874034 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. 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: -568.997424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865944 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -140.619 Base-Backbone interact. energy: -1.490 local terms energy: -154.909253 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -483.258337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.258337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292404 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -129.809 Base-Backbone interact. energy: 0.654 local terms energy: -132.822420 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -502.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797710 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -142.108 Base-Backbone interact. energy: 1.049 local terms energy: -146.354199 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -442.371265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835467 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -129.412 Base-Backbone interact. energy: 2.225 local terms energy: -149.826146 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -644.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.764916 (E_RNA) where: Base-Base interactions energy: -451.579 where: short stacking energy: -188.655 Base-Backbone interact. energy: -2.703 local terms energy: -192.483000 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -624.597889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.597889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.129070 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -164.540 Base-Backbone interact. energy: 0.249 local terms energy: -175.831220 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -602.801137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.801137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418275 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -164.451 Base-Backbone interact. energy: -1.044 local terms energy: -166.918271 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -568.914637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694309 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.159 local terms energy: -164.699100 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -549.009255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313956 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -153.640 Base-Backbone interact. energy: -1.265 local terms energy: -167.033125 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -530.968757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077291 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -137.482 Base-Backbone interact. energy: 0.160 local terms energy: -146.787231 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -539.022075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106645 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.642 local terms energy: -153.573435 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -490.070313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019488 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.870 local terms energy: -145.345428 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -466.440331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.834665 (E_RNA) where: Base-Base interactions energy: -340.791 where: short stacking energy: -114.987 Base-Backbone interact. energy: 0.731 local terms energy: -130.775310 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -465.585361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.585361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993532 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -124.467 Base-Backbone interact. energy: 1.297 local terms energy: -135.411906 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -655.588464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.588464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.211302 (E_RNA) where: Base-Base interactions energy: -463.278 where: short stacking energy: -191.754 Base-Backbone interact. energy: -1.502 local terms energy: -193.431432 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -616.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501160 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.865 local terms energy: -175.049186 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -610.334441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.728037 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -164.023 Base-Backbone interact. energy: 2.078 local terms energy: -182.701151 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -565.240935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955002 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -169.189 Base-Backbone interact. energy: 0.314 local terms energy: -164.997299 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -550.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001772 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -149.536 Base-Backbone interact. energy: 1.693 local terms energy: -156.968089 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.314767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844585 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.139 local terms energy: -167.599784 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -562.726061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820749 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -140.635 Base-Backbone interact. energy: 2.494 local terms energy: -156.447257 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -461.395805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.871587 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -129.926 Base-Backbone interact. energy: -1.895 local terms energy: -131.505264 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -449.300270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.300270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.738337 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -137.699 Base-Backbone interact. energy: 5.347 local terms energy: -126.501530 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 14.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -466.559934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.076891 (E_RNA) where: Base-Base interactions energy: -339.332 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.780 local terms energy: -132.964727 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -658.298744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.298744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.452225 (E_RNA) where: Base-Base interactions energy: -471.208 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.720 local terms energy: -187.524230 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -617.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.531133 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -170.844 Base-Backbone interact. energy: 1.710 local terms energy: -171.996266 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -621.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.053623 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -171.375 Base-Backbone interact. energy: 1.262 local terms energy: -178.425044 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 1.249 (S_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: 73 Temperature: 1.050000 Total energy: -568.576473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874965 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.581 local terms energy: -165.675105 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -575.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851666 (E_RNA) where: Base-Base interactions energy: -394.545 where: short stacking energy: -149.967 Base-Backbone interact. energy: 0.398 local terms energy: -182.704951 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -545.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729405 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -138.731 Base-Backbone interact. energy: -1.541 local terms energy: -154.272664 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.413 (S_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: 73 Temperature: 1.200000 Total energy: -541.747171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.747171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635799 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -158.361 Base-Backbone interact. energy: 0.593 local terms energy: -168.792326 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -463.273464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.273464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.153446 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.190 local terms energy: -145.583796 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -452.283898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.283898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238212 (E_RNA) where: Base-Base interactions energy: -326.985 where: short stacking energy: -134.710 Base-Backbone interact. energy: 0.837 local terms energy: -136.089411 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -454.231245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.231245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.392148 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -122.251 Base-Backbone interact. energy: 3.592 local terms energy: -144.959868 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -621.247788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.247788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.826530 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.634 local terms energy: -190.983594 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -636.963990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.963990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.836542 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.715 local terms energy: -188.690579 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 1.873 (S_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: 74 Temperature: 1.000000 Total energy: -624.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.514011 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -169.532 Base-Backbone interact. energy: 2.100 local terms energy: -187.178658 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.627945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817598 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -151.146 Base-Backbone interact. energy: 1.619 local terms energy: -173.294768 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -578.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191504 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.384 local terms energy: -168.662867 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -575.110060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.026654 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.850 local terms energy: -163.203729 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 2.917 (S_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: 74 Temperature: 1.200000 Total energy: -540.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025563 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -159.463 Base-Backbone interact. energy: 3.526 local terms energy: -169.937072 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -442.359790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487242 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -111.156 Base-Backbone interact. energy: 1.075 local terms energy: -131.397157 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -456.325208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.325208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672415 (E_RNA) where: Base-Base interactions energy: -330.275 where: short stacking energy: -104.595 Base-Backbone interact. energy: 3.898 local terms energy: -137.295114 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 7.347 (S_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: 74 Temperature: 1.350000 Total energy: -480.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.230071 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -134.548 Base-Backbone interact. energy: 0.079 local terms energy: -147.486247 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -632.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.071838 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.528 local terms energy: -188.052225 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -614.025993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.025993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070488 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -177.871 Base-Backbone interact. energy: -2.217 local terms energy: -172.122311 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -637.328323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.328323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.841112 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.011 local terms energy: -188.688768 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -593.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602940 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -180.470 Base-Backbone interact. energy: -0.686 local terms energy: -165.001993 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997517 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.658 local terms energy: -141.278950 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -555.969455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251411 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.638 local terms energy: -162.733363 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -517.342445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.342445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981042 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -143.300 Base-Backbone interact. energy: 1.853 local terms energy: -159.040086 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -463.919260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.919260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548331 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -125.915 Base-Backbone interact. energy: 0.437 local terms energy: -143.296269 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -441.187740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.187740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728483 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -120.132 Base-Backbone interact. energy: -1.478 local terms energy: -120.787210 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 11.541 (S_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: 75 Temperature: 1.350000 Total energy: -465.103741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.103741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360426 (E_RNA) where: Base-Base interactions energy: -333.333 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.061 local terms energy: -137.966964 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -633.311486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.311486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733428 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.279 local terms energy: -170.445952 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -625.854220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.854220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.155964 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.568 local terms energy: -185.111640 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -610.517225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600522 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -164.894 Base-Backbone interact. energy: -1.869 local terms energy: -163.742505 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -618.210693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.461915 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -172.095 Base-Backbone interact. energy: -1.145 local terms energy: -173.374546 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -602.955339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180209 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -162.462 Base-Backbone interact. energy: 1.852 local terms energy: -174.191300 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -530.628553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.508106 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -143.346 Base-Backbone interact. energy: 6.698 local terms energy: -145.659295 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -473.789029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.564270 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.902 local terms energy: -135.807102 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 7.775 (S_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: 76 Temperature: 1.250000 Total energy: -518.266746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683676 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -147.669 Base-Backbone interact. energy: -2.290 local terms energy: -144.345890 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 3.417 (S_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: 76 Temperature: 1.300000 Total energy: -484.212978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.212978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592605 (E_RNA) where: Base-Base interactions energy: -334.293 where: short stacking energy: -127.448 Base-Backbone interact. energy: -2.267 local terms energy: -152.032089 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -425.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.424037 (E_RNA) where: Base-Base interactions energy: -307.634 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.014 local terms energy: -124.775680 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -643.070162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.070162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.720758 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.558 local terms energy: -190.416406 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -635.801299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.801299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.252258 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -177.896 Base-Backbone interact. energy: -1.989 local terms energy: -181.975630 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -610.726430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.118006 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -172.677 Base-Backbone interact. energy: -2.051 local terms energy: -168.753149 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.581427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901786 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.484 local terms energy: -165.824855 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -606.828445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700512 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.932 local terms energy: -161.087773 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -532.075521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.075521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528033 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -143.000 Base-Backbone interact. energy: 1.756 local terms energy: -148.188672 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -493.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572722 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.735 local terms energy: -147.123260 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -500.300399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.300399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072199 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.243 local terms energy: -155.220033 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -497.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109967 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -128.633 Base-Backbone interact. energy: -2.749 local terms energy: -150.065705 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -429.774879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.774879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.830733 (E_RNA) where: Base-Base interactions energy: -333.353 where: short stacking energy: -118.641 Base-Backbone interact. energy: 2.681 local terms energy: -106.158862 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -643.383784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.383784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.198795 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.820 local terms energy: -188.844156 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -620.110490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.110490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471500 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.658 local terms energy: -176.994445 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -623.024661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.057517 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -159.997 Base-Backbone interact. energy: 0.499 local terms energy: -173.007899 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -618.345112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.842069 (E_RNA) where: Base-Base interactions energy: -447.398 where: short stacking energy: -174.260 Base-Backbone interact. energy: -1.565 local terms energy: -169.879847 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -609.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863254 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.838 Base-Backbone interact. energy: -4.118 local terms energy: -172.671891 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651281 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.001 local terms energy: -146.407027 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -512.019601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676465 (E_RNA) where: Base-Base interactions energy: -362.966 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.789 local terms energy: -151.921045 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -475.715765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490226 (E_RNA) where: Base-Base interactions energy: -335.272 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.908 local terms energy: -144.309327 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -470.851853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.851853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.120300 (E_RNA) where: Base-Base interactions energy: -334.211 where: short stacking energy: -121.412 Base-Backbone interact. energy: -1.447 local terms energy: -145.461705 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -483.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617249 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -125.633 Base-Backbone interact. energy: -2.157 local terms energy: -147.819390 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -643.911815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.911815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.701163 (E_RNA) where: Base-Base interactions energy: -462.648 where: short stacking energy: -173.710 Base-Backbone interact. energy: -1.826 local terms energy: -180.226922 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -637.383422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.383422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.742449 (E_RNA) where: Base-Base interactions energy: -455.451 where: short stacking energy: -165.350 Base-Backbone interact. energy: -2.164 local terms energy: -181.126675 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.809472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222072 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.054 local terms energy: -177.407759 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -625.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452631 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -174.907 Base-Backbone interact. energy: -1.233 local terms energy: -177.648958 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -601.776393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876958 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -160.506 Base-Backbone interact. energy: 1.748 local terms energy: -175.035532 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -533.240461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.240461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335226 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -157.425 Base-Backbone interact. energy: 0.682 local terms energy: -153.405819 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 10.095 (S_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: 79 Temperature: 1.200000 Total energy: -533.312597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035787 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -157.739 Base-Backbone interact. energy: 1.295 local terms energy: -158.924907 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -456.928038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.928038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.438752 (E_RNA) where: Base-Base interactions energy: -344.555 where: short stacking energy: -134.568 Base-Backbone interact. energy: 0.466 local terms energy: -120.349644 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -454.821272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.500936 (E_RNA) where: Base-Base interactions energy: -329.759 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.620 local terms energy: -129.121359 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 4.680 (S_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: 79 Temperature: 1.350000 Total energy: -464.275282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.275282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398039 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -124.984 Base-Backbone interact. energy: 3.490 local terms energy: -132.091125 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -648.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.047307 (E_RNA) where: Base-Base interactions energy: -467.637 where: short stacking energy: -171.479 Base-Backbone interact. energy: 0.383 local terms energy: -182.793977 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -633.512298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.512298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033078 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -176.602 Base-Backbone interact. energy: 1.724 local terms energy: -178.649635 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -624.191999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.191999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172289 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -174.059 Base-Backbone interact. energy: 1.350 local terms energy: -172.804623 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.879553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189882 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -158.443 Base-Backbone interact. energy: -1.377 local terms energy: -154.246075 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.149730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549501 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -152.815 Base-Backbone interact. energy: -1.166 local terms energy: -174.166587 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -545.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100321 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -149.797 Base-Backbone interact. energy: -2.250 local terms energy: -151.769217 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -529.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842125 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -163.111 Base-Backbone interact. energy: -1.388 local terms energy: -149.261924 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -484.994964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568792 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -126.050 Base-Backbone interact. energy: 3.267 local terms energy: -133.336365 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 5.574 (S_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: 80 Temperature: 1.300000 Total energy: -511.152478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.152478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.971711 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.766 local terms energy: -150.820822 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 2.819 (S_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: 80 Temperature: 1.350000 Total energy: -446.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488306 (E_RNA) where: Base-Base interactions energy: -338.970 where: short stacking energy: -122.092 Base-Backbone interact. energy: 2.280 local terms energy: -116.798724 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -655.216897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.216897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.686821 (E_RNA) where: Base-Base interactions energy: -481.795 where: short stacking energy: -180.625 Base-Backbone interact. energy: -1.576 local terms energy: -173.315581 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -618.757599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.757599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.352031 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -175.673 Base-Backbone interact. energy: 0.654 local terms energy: -178.444014 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -624.073820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.073820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.071261 (E_RNA) where: Base-Base interactions energy: -455.535 where: short stacking energy: -175.236 Base-Backbone interact. energy: 2.625 local terms energy: -176.160836 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -597.135370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479186 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -166.832 Base-Backbone interact. energy: -1.983 local terms energy: -173.850234 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.928474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251591 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -144.262 Base-Backbone interact. energy: -1.254 local terms energy: -171.807522 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561908 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -162.505 Base-Backbone interact. energy: 0.999 local terms energy: -161.204058 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -517.915013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.915013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339558 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.931 local terms energy: -141.073054 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -506.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.261354 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -158.232 Base-Backbone interact. energy: -1.193 local terms energy: -127.469290 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -455.977656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.669618 (E_RNA) where: Base-Base interactions energy: -340.941 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.878 local terms energy: -119.850646 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -445.971766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.605667 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.426 local terms energy: -126.275205 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -658.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.422741 (E_RNA) where: Base-Base interactions energy: -477.882 where: short stacking energy: -178.688 Base-Backbone interact. energy: -1.374 local terms energy: -181.166768 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -618.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056167 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.978 local terms energy: -182.796514 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -638.306359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.306359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.101352 (E_RNA) where: Base-Base interactions energy: -452.244 where: short stacking energy: -184.412 Base-Backbone interact. energy: -2.051 local terms energy: -186.805589 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.547491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719244 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.827 local terms energy: -170.492583 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -557.783625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918681 (E_RNA) where: Base-Base interactions energy: -401.914 where: short stacking energy: -161.145 Base-Backbone interact. energy: 0.500 local terms energy: -158.505443 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.547183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.547183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358038 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.059 local terms energy: -153.960562 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 1.811 (S_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: 82 Temperature: 1.200000 Total energy: -521.226516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938034 (E_RNA) where: Base-Base interactions energy: -380.742 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.955 local terms energy: -147.240524 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -518.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199275 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -146.288 Base-Backbone interact. energy: -1.230 local terms energy: -154.672260 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -469.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060352 (E_RNA) where: Base-Base interactions energy: -347.536 where: short stacking energy: -138.372 Base-Backbone interact. energy: -1.148 local terms energy: -125.375905 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -438.229846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.475710 (E_RNA) where: Base-Base interactions energy: -316.200 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.307 local terms energy: -128.968148 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -667.104391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.104391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.969460 (E_RNA) where: Base-Base interactions energy: -490.965 where: short stacking energy: -186.134 Base-Backbone interact. energy: 0.447 local terms energy: -177.451373 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -648.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.724920 (E_RNA) where: Base-Base interactions energy: -468.398 where: short stacking energy: -185.793 Base-Backbone interact. energy: -1.830 local terms energy: -180.496847 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 2.336 (S_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: -601.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127060 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -157.365 Base-Backbone interact. energy: -1.111 local terms energy: -170.731265 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -568.854627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663190 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -154.264 Base-Backbone interact. energy: 0.676 local terms energy: -183.383506 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -576.984585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569361 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -160.123 Base-Backbone interact. energy: -1.216 local terms energy: -157.128572 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -513.060569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.060569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386256 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.226 local terms energy: -136.675704 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 4.326 (S_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: 83 Temperature: 1.200000 Total energy: -524.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122907 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.298 local terms energy: -155.652758 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -515.414275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109071 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.498 local terms energy: -137.444604 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. 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: -481.286126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742344 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -127.279 Base-Backbone interact. energy: 3.890 local terms energy: -133.051363 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -448.883036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.883036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.995160 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.485 local terms energy: -127.704366 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -660.944279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.944279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.861334 (E_RNA) where: Base-Base interactions energy: -482.770 where: short stacking energy: -172.757 Base-Backbone interact. energy: -1.829 local terms energy: -177.261830 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -634.267736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.267736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.816880 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -182.649 Base-Backbone interact. energy: -1.613 local terms energy: -182.555711 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -604.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949834 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.870 local terms energy: -159.427302 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -575.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968047 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -169.930 Base-Backbone interact. energy: 1.274 local terms energy: -165.800078 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -557.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688298 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -161.724 Base-Backbone interact. energy: -1.999 local terms energy: -166.818080 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -538.766207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957603 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -143.038 Base-Backbone interact. energy: 0.613 local terms energy: -162.510712 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.191 (S_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: 84 Temperature: 1.200000 Total energy: -529.397356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860610 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.548 local terms energy: -169.912678 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.398141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909967 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -132.320 Base-Backbone interact. energy: -1.205 local terms energy: -154.007545 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -436.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669267 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -120.274 Base-Backbone interact. energy: 5.491 local terms energy: -128.385311 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 7.500 (S_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: 84 Temperature: 1.350000 Total energy: -420.467260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.467260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.833324 (E_RNA) where: Base-Base interactions energy: -318.494 where: short stacking energy: -128.089 Base-Backbone interact. energy: -3.990 local terms energy: -109.349195 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -652.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.386484 (E_RNA) where: Base-Base interactions energy: -459.729 where: short stacking energy: -167.946 Base-Backbone interact. energy: -1.096 local terms energy: -193.561859 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -638.639746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.639746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.317754 (E_RNA) where: Base-Base interactions energy: -455.801 where: short stacking energy: -176.741 Base-Backbone interact. energy: -1.270 local terms energy: -184.246949 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 2.678 (S_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: 85 Temperature: 1.000000 Total energy: -596.240908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244983 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -164.443 Base-Backbone interact. energy: -1.741 local terms energy: -168.622285 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -567.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837164 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -157.982 Base-Backbone interact. energy: -1.200 local terms energy: -169.092459 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -558.566380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944253 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.802 local terms energy: -155.937789 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.334285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829171 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.337 local terms energy: -136.741260 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -495.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581094 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.031 local terms energy: -136.782465 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -499.110792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.925660 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.972 local terms energy: -138.874848 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.367523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491007 (E_RNA) where: Base-Base interactions energy: -342.660 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.092 local terms energy: -154.739503 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -402.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.773574 (E_RNA) where: Base-Base interactions energy: -292.286 where: short stacking energy: -116.914 Base-Backbone interact. energy: -2.079 local terms energy: -123.409282 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 14.999 (S_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: 86 Temperature: 0.900000 Total energy: -650.728390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.012933 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -186.308 Base-Backbone interact. energy: -1.356 local terms energy: -187.186206 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -614.930980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.004567 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -157.492 Base-Backbone interact. energy: -1.074 local terms energy: -187.281107 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.542845 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -168.258 Base-Backbone interact. energy: 0.779 local terms energy: -183.853783 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -560.841014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750765 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.136 local terms energy: -178.471233 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -568.108540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003078 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.437 local terms energy: -149.949458 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -540.763902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697102 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -153.184 Base-Backbone interact. energy: -1.249 local terms energy: -163.598367 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 5.933 (S_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: 86 Temperature: 1.200000 Total energy: -491.610952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033561 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -139.990 Base-Backbone interact. energy: 0.332 local terms energy: -141.455460 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -495.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.496981 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.536 local terms energy: -132.171723 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -520.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.688330 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -165.740 Base-Backbone interact. energy: -1.221 local terms energy: -142.243909 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.954 (S_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: 86 Temperature: 1.350000 Total energy: -444.835442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.835442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.645706 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -121.756 Base-Backbone interact. energy: 1.100 local terms energy: -126.279645 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 9.810 (S_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: 87 Temperature: 0.900000 Total energy: -655.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.725140 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -192.330 Base-Backbone interact. energy: -0.374 local terms energy: -167.318903 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -621.863695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.863695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.676041 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -161.169 Base-Backbone interact. energy: -2.575 local terms energy: -178.445747 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 1.812 (S_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: -583.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534245 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.881 local terms energy: -173.437501 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -561.980796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636489 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -162.797 Base-Backbone interact. energy: 0.480 local terms energy: -165.851917 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -578.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710233 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -157.922 Base-Backbone interact. energy: -1.447 local terms energy: -171.294502 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -537.592371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363843 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -154.053 Base-Backbone interact. energy: 1.435 local terms energy: -165.790982 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -486.944174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.571194 (E_RNA) where: Base-Base interactions energy: -359.672 where: short stacking energy: -135.964 Base-Backbone interact. energy: 0.157 local terms energy: -138.056126 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. 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: -506.633154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285787 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -132.779 Base-Backbone interact. energy: -1.114 local terms energy: -141.387236 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -507.399022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429799 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.988 local terms energy: -146.669949 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 8.031 (S_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: 87 Temperature: 1.350000 Total energy: -438.227179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071265 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.933 local terms energy: -124.249240 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -656.124751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.124751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.095860 (E_RNA) where: Base-Base interactions energy: -471.533 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.313 local terms energy: -187.249437 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -626.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.824854 (E_RNA) where: Base-Base interactions energy: -459.139 where: short stacking energy: -166.576 Base-Backbone interact. energy: -1.129 local terms energy: -169.556473 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -572.972677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002261 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -162.735 Base-Backbone interact. energy: -1.278 local terms energy: -164.901011 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 3.030 (S_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: 88 Temperature: 1.050000 Total energy: -585.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624253 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -159.906 Base-Backbone interact. energy: 2.199 local terms energy: -167.491902 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.245522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913974 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -156.578 Base-Backbone interact. energy: -1.659 local terms energy: -161.697730 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566294 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -152.940 Base-Backbone interact. energy: -1.129 local terms energy: -164.926428 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -513.337343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690667 (E_RNA) where: Base-Base interactions energy: -362.075 where: short stacking energy: -140.038 Base-Backbone interact. energy: -1.586 local terms energy: -153.030153 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -473.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.856355 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -138.699 Base-Backbone interact. energy: 3.015 local terms energy: -143.874826 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -491.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.186894 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.546 local terms energy: -117.405836 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -437.671204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.127735 (E_RNA) where: Base-Base interactions energy: -333.497 where: short stacking energy: -123.984 Base-Backbone interact. energy: -2.179 local terms energy: -113.452114 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -668.234020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.234020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031466 (E_RNA) where: Base-Base interactions energy: -480.961 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.664 local terms energy: -189.405792 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -634.700284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.926607 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.353 local terms energy: -183.216271 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -567.912022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388492 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -165.570 Base-Backbone interact. energy: 1.265 local terms energy: -175.121733 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.011817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477923 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -153.841 Base-Backbone interact. energy: -1.785 local terms energy: -175.610122 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -549.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385650 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -158.767 Base-Backbone interact. energy: -1.127 local terms energy: -164.924599 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -539.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890384 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.660 local terms energy: -150.008286 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 3.777 (S_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: 89 Temperature: 1.200000 Total energy: -512.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833203 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.830 local terms energy: -146.249665 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -515.579976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162877 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.853 local terms energy: -150.576642 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -449.028536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277483 (E_RNA) where: Base-Base interactions energy: -320.855 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.481 local terms energy: -135.941879 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -449.147551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.147551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187915 (E_RNA) where: Base-Base interactions energy: -332.257 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.492 local terms energy: -126.422989 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -639.160368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.160368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.760016 (E_RNA) where: Base-Base interactions energy: -454.972 where: short stacking energy: -170.928 Base-Backbone interact. energy: 0.034 local terms energy: -186.821628 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -643.675920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.675920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.408337 (E_RNA) where: Base-Base interactions energy: -459.136 where: short stacking energy: -175.078 Base-Backbone interact. energy: 0.725 local terms energy: -186.997185 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -601.637844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281735 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.387 local terms energy: -181.311248 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -567.747739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513109 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.724 local terms energy: -168.179139 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -565.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044046 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -161.681 Base-Backbone interact. energy: -1.166 local terms energy: -158.084053 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -551.561642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855024 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -152.763 Base-Backbone interact. energy: 0.188 local terms energy: -154.166592 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 1.293 (S_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: 90 Temperature: 1.200000 Total energy: -535.328125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.288473 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -136.967 Base-Backbone interact. energy: -1.509 local terms energy: -176.383792 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -515.464649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356681 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -144.508 Base-Backbone interact. energy: 1.588 local terms energy: -145.988391 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -438.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300725 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -120.086 Base-Backbone interact. energy: 2.170 local terms energy: -128.028400 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -411.316575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.316575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.255263 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -97.826 Base-Backbone interact. energy: 0.226 local terms energy: -135.695201 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 6.939 (S_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: 91 Temperature: 0.900000 Total energy: -649.288957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.288957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.617681 (E_RNA) where: Base-Base interactions energy: -469.616 where: short stacking energy: -188.201 Base-Backbone interact. energy: 0.437 local terms energy: -182.439385 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -634.565222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.565222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.725622 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -165.616 Base-Backbone interact. energy: -2.894 local terms energy: -184.889209 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -592.903327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478361 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.967 local terms energy: -172.461684 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -545.587059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721892 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -149.222 Base-Backbone interact. energy: -1.040 local terms energy: -170.985283 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -552.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739092 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -149.429 Base-Backbone interact. energy: -1.653 local terms energy: -166.359686 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -544.491473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431544 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.214 local terms energy: -162.507133 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 2.940 (S_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: 91 Temperature: 1.200000 Total energy: -555.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.588537 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -152.261 Base-Backbone interact. energy: 2.318 local terms energy: -149.923963 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -524.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208902 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -142.319 Base-Backbone interact. energy: 4.414 local terms energy: -156.516127 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -423.852723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.015744 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.590 local terms energy: -125.538532 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 16.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -438.666133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.152895 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -123.864 Base-Backbone interact. energy: 1.143 local terms energy: -121.678114 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -648.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.851062 (E_RNA) where: Base-Base interactions energy: -465.226 where: short stacking energy: -190.875 Base-Backbone interact. energy: -1.491 local terms energy: -182.134210 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -625.688977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.688977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843852 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.121 local terms energy: -187.549535 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -606.026015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308735 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.970 local terms energy: -173.685004 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -554.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175931 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -161.654 Base-Backbone interact. energy: 2.191 local terms energy: -168.815465 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 2.263 (S_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: 92 Temperature: 1.100000 Total energy: -560.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401915 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.223 local terms energy: -158.824832 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -538.103635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150528 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -147.835 Base-Backbone interact. energy: -1.419 local terms energy: -155.410373 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -524.861528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629687 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.730 local terms energy: -167.562421 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 4.768 (S_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: 92 Temperature: 1.250000 Total energy: -544.911817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.153213 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.643 local terms energy: -145.837744 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -454.403356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.403356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.421164 (E_RNA) where: Base-Base interactions energy: -332.197 where: short stacking energy: -127.027 Base-Backbone interact. energy: 1.968 local terms energy: -132.191883 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -459.230445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.230445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.171710 (E_RNA) where: Base-Base interactions energy: -318.541 where: short stacking energy: -127.974 Base-Backbone interact. energy: -1.987 local terms energy: -142.644344 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -641.810963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.810963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286279 (E_RNA) where: Base-Base interactions energy: -473.287 where: short stacking energy: -176.878 Base-Backbone interact. energy: 2.555 local terms energy: -171.554268 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -631.940612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.940612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.353856 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -175.446 Base-Backbone interact. energy: 1.065 local terms energy: -182.420907 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -616.147263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.147263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490881 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -166.661 Base-Backbone interact. energy: -1.027 local terms energy: -184.895529 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -584.203743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682492 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -169.345 Base-Backbone interact. energy: 1.823 local terms energy: -168.337818 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.643558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270256 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.937 local terms energy: -159.458665 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.190317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659828 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -142.812 Base-Backbone interact. energy: 1.660 local terms energy: -151.684200 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -508.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029836 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.239 local terms energy: -159.125082 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 8.903 (S_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: -543.136669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.136669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505954 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -141.152 Base-Backbone interact. energy: -1.287 local terms energy: -151.983054 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -439.968436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.968436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.238056 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -122.387 Base-Backbone interact. energy: 2.466 local terms energy: -145.500790 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -445.103694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.064056 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -122.196 Base-Backbone interact. energy: 0.470 local terms energy: -114.608510 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -659.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.743891 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -185.149 Base-Backbone interact. energy: -1.636 local terms energy: -192.238920 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -634.788126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.788126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.596843 (E_RNA) where: Base-Base interactions energy: -456.036 where: short stacking energy: -167.811 Base-Backbone interact. energy: 2.353 local terms energy: -181.913978 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -608.984709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989088 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.751 local terms energy: -178.197086 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -587.466977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233640 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.702 local terms energy: -169.050936 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -538.239768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.239768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121099 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -155.635 Base-Backbone interact. energy: 2.504 local terms energy: -152.771938 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -544.174575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.174575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170417 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -144.858 Base-Backbone interact. energy: -2.791 local terms energy: -144.902590 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 1.996 (S_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: 94 Temperature: 1.200000 Total energy: -509.805982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111929 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -151.411 Base-Backbone interact. energy: 0.310 local terms energy: -145.970996 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -519.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584519 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.540 local terms energy: -143.398657 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -457.522583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.522583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.792638 (E_RNA) where: Base-Base interactions energy: -334.439 where: short stacking energy: -112.127 Base-Backbone interact. energy: -1.742 local terms energy: -133.612011 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -431.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.845361 (E_RNA) where: Base-Base interactions energy: -304.335 where: short stacking energy: -114.266 Base-Backbone interact. energy: 1.053 local terms energy: -134.563678 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -646.155129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.155129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.878656 (E_RNA) where: Base-Base interactions energy: -456.585 where: short stacking energy: -181.648 Base-Backbone interact. energy: -2.155 local terms energy: -191.139005 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -646.228006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.228006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.533548 (E_RNA) where: Base-Base interactions energy: -456.021 where: short stacking energy: -180.439 Base-Backbone interact. energy: -0.372 local terms energy: -191.140420 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -606.981862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572601 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.934 local terms energy: -182.777450 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918579 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -164.109 Base-Backbone interact. energy: -1.161 local terms energy: -167.146530 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -559.059459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.059459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527939 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -153.532 Base-Backbone interact. energy: 0.457 local terms energy: -169.510299 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -528.984278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745340 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -148.624 Base-Backbone interact. energy: -1.129 local terms energy: -161.706245 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -538.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111654 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -148.134 Base-Backbone interact. energy: 0.616 local terms energy: -162.044085 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 3.228 (S_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: -539.964549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250621 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -153.456 Base-Backbone interact. energy: -1.720 local terms energy: -161.029503 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -422.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.127550 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.498 local terms energy: -130.122086 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -443.466986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.466986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.075047 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.656 local terms energy: -132.993590 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -660.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954869 (E_RNA) where: Base-Base interactions energy: -472.661 where: short stacking energy: -186.828 Base-Backbone interact. energy: -1.394 local terms energy: -188.899061 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -632.930389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.930389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.713002 (E_RNA) where: Base-Base interactions energy: -455.856 where: short stacking energy: -174.985 Base-Backbone interact. energy: -1.411 local terms energy: -176.446800 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -599.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833286 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -165.262 Base-Backbone interact. energy: -1.156 local terms energy: -180.079725 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -586.682058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078012 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.118 local terms energy: -163.320969 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -546.704055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387425 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -169.926 Base-Backbone interact. energy: 0.060 local terms energy: -150.055484 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -551.821886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043656 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.509 local terms energy: -154.719842 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -531.816285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927059 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -149.370 Base-Backbone interact. energy: 0.444 local terms energy: -150.002823 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -525.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.867398 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.123 local terms energy: -159.732733 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -439.317691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.683398 (E_RNA) where: Base-Base interactions energy: -314.316 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.235 local terms energy: -137.132589 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -429.812612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.436199 (E_RNA) where: Base-Base interactions energy: -307.376 where: short stacking energy: -126.465 Base-Backbone interact. energy: 1.544 local terms energy: -130.604171 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -664.084262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.084262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.350689 (E_RNA) where: Base-Base interactions energy: -475.834 where: short stacking energy: -195.396 Base-Backbone interact. energy: -2.737 local terms energy: -187.780036 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 2.266 (S_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: 97 Temperature: 0.950000 Total energy: -611.467904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.467904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.065701 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -167.312 Base-Backbone interact. energy: -1.259 local terms energy: -173.918564 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -622.094480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.094480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.999550 (E_RNA) where: Base-Base interactions energy: -451.325 where: short stacking energy: -174.293 Base-Backbone interact. energy: 0.662 local terms energy: -172.336663 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.320831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295874 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -160.922 Base-Backbone interact. energy: -2.810 local terms energy: -179.570176 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.975 (S_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: 97 Temperature: 1.100000 Total energy: -568.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233685 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -172.951 Base-Backbone interact. energy: 1.050 local terms energy: -170.709101 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -538.231715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171505 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -134.658 Base-Backbone interact. energy: -1.070 local terms energy: -154.355004 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 1.940 (S_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: 97 Temperature: 1.200000 Total energy: -524.456524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959938 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -151.674 Base-Backbone interact. energy: -1.037 local terms energy: -150.082959 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -520.681210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.681210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.134839 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -144.522 Base-Backbone interact. energy: 2.471 local terms energy: -144.488154 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -449.334013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.944812 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -119.082 Base-Backbone interact. energy: 1.205 local terms energy: -132.244439 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -433.960150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.931360 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.309 local terms energy: -131.762315 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -661.935333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.935333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.790258 (E_RNA) where: Base-Base interactions energy: -463.460 where: short stacking energy: -183.150 Base-Backbone interact. energy: -1.925 local terms energy: -198.404956 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -613.064881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765505 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.678 local terms energy: -180.682620 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -606.709197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626791 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -171.822 Base-Backbone interact. energy: 0.003 local terms energy: -171.859540 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -601.576844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585933 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.339 local terms energy: -168.571049 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 2.009 (S_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: 98 Temperature: 1.100000 Total energy: -552.034061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707494 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -162.904 Base-Backbone interact. energy: -1.440 local terms energy: -165.793466 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -529.073411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560197 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -140.350 Base-Backbone interact. energy: -1.361 local terms energy: -165.822453 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -545.043802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585090 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -156.892 Base-Backbone interact. energy: 0.260 local terms energy: -151.373267 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 2.541 (S_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: 98 Temperature: 1.250000 Total energy: -508.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.012478 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -132.387 Base-Backbone interact. energy: -1.724 local terms energy: -136.449522 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -477.794861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.794861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477815 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -131.636 Base-Backbone interact. energy: 0.025 local terms energy: -143.618633 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -438.681500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.639950 (E_RNA) where: Base-Base interactions energy: -309.984 where: short stacking energy: -120.612 Base-Backbone interact. energy: 2.326 local terms energy: -141.982073 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -668.549212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.549212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.990644 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -201.468 Base-Backbone interact. energy: 0.792 local terms energy: -192.804499 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -628.564936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.564936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.159466 (E_RNA) where: Base-Base interactions energy: -454.874 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.311 local terms energy: -173.974861 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -596.050538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850945 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.715 local terms energy: -179.931762 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -615.978028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.978028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.291522 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -175.710 Base-Backbone interact. energy: -1.507 local terms energy: -169.826898 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -550.787428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069634 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -177.804 Base-Backbone interact. energy: -1.393 local terms energy: -165.263937 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -552.758797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360563 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -155.605 Base-Backbone interact. energy: 3.014 local terms energy: -165.659632 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 2.602 (S_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: 99 Temperature: 1.200000 Total energy: -543.796955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105313 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.956 local terms energy: -163.130641 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -529.535080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944292 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -140.476 Base-Backbone interact. energy: 1.039 local terms energy: -152.077778 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -438.718788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.557901 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -120.494 Base-Backbone interact. energy: 0.037 local terms energy: -141.023566 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -417.949584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.949584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.941948 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -115.815 Base-Backbone interact. energy: -2.066 local terms energy: -121.543233 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -644.890387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.680469 (E_RNA) where: Base-Base interactions energy: -451.395 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.702 local terms energy: -193.583499 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -656.442131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.442131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.557548 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -187.098 Base-Backbone interact. energy: 0.478 local terms energy: -197.364485 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -622.349236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.349236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.705013 (E_RNA) where: Base-Base interactions energy: -456.230 where: short stacking energy: -175.563 Base-Backbone interact. energy: 0.309 local terms energy: -168.784090 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 2.356 (S_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: 100 Temperature: 1.050000 Total energy: -596.153662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101484 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.230 local terms energy: -179.414221 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -557.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559934 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -167.971 Base-Backbone interact. energy: 0.101 local terms energy: -159.382486 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.821232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571616 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -151.716 Base-Backbone interact. energy: 4.754 local terms energy: -159.735698 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -552.185333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304166 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.380 local terms energy: -160.985397 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -512.609830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451916 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -139.607 Base-Backbone interact. energy: -1.241 local terms energy: -151.463561 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -450.955986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.229554 (E_RNA) where: Base-Base interactions energy: -331.590 where: short stacking energy: -128.078 Base-Backbone interact. energy: -1.339 local terms energy: -121.301433 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -450.919089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977869 (E_RNA) where: Base-Base interactions energy: -320.872 where: short stacking energy: -113.572 Base-Backbone interact. energy: 3.193 local terms energy: -138.299236 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -648.499777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.499777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.641119 (E_RNA) where: Base-Base interactions energy: -463.640 where: short stacking energy: -174.494 Base-Backbone interact. energy: -3.418 local terms energy: -182.582747 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -653.934243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.934243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.572824 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -184.545 Base-Backbone interact. energy: -1.739 local terms energy: -195.599166 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 3.639 (S_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: 101 Temperature: 1.000000 Total energy: -610.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362630 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.093 local terms energy: -177.565931 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -576.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771298 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -168.925 Base-Backbone interact. energy: 1.099 local terms energy: -171.528740 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 8.626 (S_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: 101 Temperature: 1.100000 Total energy: -571.188971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857255 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.787 local terms energy: -171.309232 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -557.984899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540087 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -161.047 Base-Backbone interact. energy: 0.082 local terms energy: -167.077146 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -542.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.960858 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -153.341 Base-Backbone interact. energy: 1.614 local terms energy: -148.833003 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -516.762375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.762375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789575 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -143.497 Base-Backbone interact. energy: 1.605 local terms energy: -139.550896 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -409.994912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.994912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571027 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -112.248 Base-Backbone interact. energy: -2.486 local terms energy: -119.845090 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -450.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.145487 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.345 local terms energy: -127.227603 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. 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: -641.458297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.458297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092117 (E_RNA) where: Base-Base interactions energy: -453.599 where: short stacking energy: -171.732 Base-Backbone interact. energy: -2.103 local terms energy: -186.390928 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -640.202785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.202785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.192691 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -184.676 Base-Backbone interact. energy: 0.381 local terms energy: -181.795957 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 2.990 (S_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: 102 Temperature: 1.000000 Total energy: -623.574282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.574282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.383960 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.116 local terms energy: -179.696913 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -539.051349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.613776 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -145.371 Base-Backbone interact. energy: -2.141 local terms energy: -155.551644 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -560.067932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913603 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -164.224 Base-Backbone interact. energy: 0.672 local terms energy: -150.362341 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -557.916205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028518 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -156.638 Base-Backbone interact. energy: 2.943 local terms energy: -172.804686 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -552.728516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455918 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -154.304 Base-Backbone interact. energy: -2.609 local terms energy: -170.577242 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -539.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274752 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -135.189 Base-Backbone interact. energy: -3.049 local terms energy: -156.722494 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -454.074043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777867 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -120.043 Base-Backbone interact. energy: -1.472 local terms energy: -135.986325 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -443.931238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.931238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.057814 (E_RNA) where: Base-Base interactions energy: -312.605 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.611 local terms energy: -138.841314 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. 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: -644.913204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.913204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.497191 (E_RNA) where: Base-Base interactions energy: -466.057 where: short stacking energy: -175.033 Base-Backbone interact. energy: 2.056 local terms energy: -181.495313 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -638.011641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.011641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.604708 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.907 local terms energy: -188.301705 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -644.602752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.602752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.322444 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -185.891 Base-Backbone interact. energy: 0.412 local terms energy: -171.939132 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -574.441984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248506 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.902 local terms energy: -175.073642 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -549.935473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951085 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -171.308 Base-Backbone interact. energy: 2.584 local terms energy: -167.306403 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -555.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507878 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.323 local terms energy: -158.200074 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 1.507 (S_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: 103 Temperature: 1.200000 Total energy: -532.041397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515903 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.410 local terms energy: -157.298252 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 6.475 (S_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: 103 Temperature: 1.250000 Total energy: -550.414784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664194 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.598 local terms energy: -166.609816 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -469.476682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.456671 (E_RNA) where: Base-Base interactions energy: -345.529 where: short stacking energy: -125.656 Base-Backbone interact. energy: 1.316 local terms energy: -127.243752 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -404.604390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.604390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465276 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.662 local terms energy: -116.496465 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 6.861 (S_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: 104 Temperature: 0.900000 Total energy: -649.805806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.600030 (E_RNA) where: Base-Base interactions energy: -461.270 where: short stacking energy: -178.391 Base-Backbone interact. energy: -1.444 local terms energy: -189.886173 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.652772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665843 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -169.145 Base-Backbone interact. energy: -1.950 local terms energy: -178.282114 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -617.525447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.525447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862672 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -172.042 Base-Backbone interact. energy: -1.423 local terms energy: -171.968256 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -559.167122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799671 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.932 local terms energy: -166.622936 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -559.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756848 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -162.801 Base-Backbone interact. energy: 0.209 local terms energy: -176.101560 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -558.124679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617946 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -145.496 Base-Backbone interact. energy: 0.555 local terms energy: -160.369150 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -532.024932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424950 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -155.283 Base-Backbone interact. energy: -1.382 local terms energy: -158.494617 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -534.763157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842921 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.584 local terms energy: -145.428734 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -462.477823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.477823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.871599 (E_RNA) where: Base-Base interactions energy: -327.555 where: short stacking energy: -115.058 Base-Backbone interact. energy: -1.244 local terms energy: -136.072698 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 2.394 (S_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: 104 Temperature: 1.350000 Total energy: -387.655443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.588552 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -109.820 Base-Backbone interact. energy: 0.835 local terms energy: -115.698705 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 10.933 (S_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: 105 Temperature: 0.900000 Total energy: -651.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.567658 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -184.505 Base-Backbone interact. energy: -1.749 local terms energy: -187.630985 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -647.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.606399 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -188.236 Base-Backbone interact. energy: -1.216 local terms energy: -174.287365 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.605658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621371 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.343 local terms energy: -173.021813 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160744 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.750 local terms energy: -171.147517 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -566.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280911 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.184 local terms energy: -171.323844 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -548.048476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378220 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.949 local terms energy: -167.069058 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -561.233348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871094 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.525 local terms energy: -157.228436 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -532.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.114062 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -136.896 Base-Backbone interact. energy: -0.860 local terms energy: -162.291024 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -467.722102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.722102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.256128 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -135.059 Base-Backbone interact. energy: 3.929 local terms energy: -139.864964 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 4.534 (S_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: 105 Temperature: 1.350000 Total energy: -390.967564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.436051 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -104.740 Base-Backbone interact. energy: -2.322 local terms energy: -128.142617 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -639.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.894856 (E_RNA) where: Base-Base interactions energy: -469.712 where: short stacking energy: -183.597 Base-Backbone interact. energy: 2.961 local terms energy: -175.144055 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -637.130173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.130173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.616686 (E_RNA) where: Base-Base interactions energy: -471.617 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.539 local terms energy: -168.460658 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -619.992873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.928424 (E_RNA) where: Base-Base interactions energy: -444.983 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.209 local terms energy: -175.735930 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -572.165303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812073 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -169.328 Base-Backbone interact. energy: 1.291 local terms energy: -170.642732 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 2.647 (S_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: 106 Temperature: 1.100000 Total energy: -584.904520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375849 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -170.049 Base-Backbone interact. energy: -1.082 local terms energy: -160.401632 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -546.784393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184509 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -151.523 Base-Backbone interact. energy: 0.479 local terms energy: -162.174151 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -559.213334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766749 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -159.590 Base-Backbone interact. energy: -2.024 local terms energy: -158.022420 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 1.553 (S_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: 106 Temperature: 1.250000 Total energy: -531.014095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515960 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -144.626 Base-Backbone interact. energy: -2.488 local terms energy: -139.794191 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -482.636648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.636648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578734 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -126.373 Base-Backbone interact. energy: 1.765 local terms energy: -130.915708 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -422.698430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558081 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -122.327 Base-Backbone interact. energy: 2.901 local terms energy: -122.237401 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -646.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.881723 (E_RNA) where: Base-Base interactions energy: -472.452 where: short stacking energy: -178.788 Base-Backbone interact. energy: 0.038 local terms energy: -175.467790 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -621.536160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.536160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.946745 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.662 local terms energy: -179.297096 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -625.173088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.969264 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.282 local terms energy: -177.052298 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043271 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.016 local terms energy: -163.898149 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 5.448 (S_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: 107 Temperature: 1.100000 Total energy: -563.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587072 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.967 local terms energy: -159.513134 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -555.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547953 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.490 local terms energy: -164.251554 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 7.500 (S_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: 107 Temperature: 1.200000 Total energy: -538.546097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.546097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777381 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.600 local terms energy: -150.843972 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 2.231 (S_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: 107 Temperature: 1.250000 Total energy: -530.614532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.614532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806049 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -145.144 Base-Backbone interact. energy: -1.277 local terms energy: -145.524095 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -443.181317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.181317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.502760 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -120.101 Base-Backbone interact. energy: 2.324 local terms energy: -140.692248 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -409.670383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.670383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.095623 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -111.551 Base-Backbone interact. energy: 0.095 local terms energy: -113.318726 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -642.971534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.971534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.643039 (E_RNA) where: Base-Base interactions energy: -469.945 where: short stacking energy: -175.924 Base-Backbone interact. energy: 0.487 local terms energy: -174.185049 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -607.254472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576708 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -179.847 Base-Backbone interact. energy: 0.140 local terms energy: -181.093987 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -629.419492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.479709 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -185.895 Base-Backbone interact. energy: -0.626 local terms energy: -176.513862 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.241481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021087 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -168.306 Base-Backbone interact. energy: -1.185 local terms energy: -177.099481 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 5.780 (S_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: 108 Temperature: 1.100000 Total energy: -559.944193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173631 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -162.466 Base-Backbone interact. energy: -1.037 local terms energy: -172.587696 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -561.801976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554739 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.891 local terms energy: -152.268611 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -519.728156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992924 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -143.853 Base-Backbone interact. energy: 0.743 local terms energy: -145.927778 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -526.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727979 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.851 local terms energy: -135.043959 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -510.770057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974432 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.771 local terms energy: -147.280286 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 2.204 (S_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: 108 Temperature: 1.350000 Total energy: -432.649211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.649211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298974 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -124.224 Base-Backbone interact. energy: -1.371 local terms energy: -121.804741 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -652.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.884777 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -179.641 Base-Backbone interact. energy: -1.092 local terms energy: -183.204736 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -646.848227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.848227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.984423 (E_RNA) where: Base-Base interactions energy: -470.190 where: short stacking energy: -187.107 Base-Backbone interact. energy: -2.026 local terms energy: -176.768501 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 2.136 (S_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: 109 Temperature: 1.000000 Total energy: -593.836346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437784 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -166.156 Base-Backbone interact. energy: 2.711 local terms energy: -173.959167 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.601 (S_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: 109 Temperature: 1.050000 Total energy: -565.021876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563904 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -153.553 Base-Backbone interact. energy: 2.330 local terms energy: -168.453114 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -568.664877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737194 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -165.886 Base-Backbone interact. energy: 3.067 local terms energy: -165.351529 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -571.583521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009976 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -139.109 Base-Backbone interact. energy: -2.171 local terms energy: -164.268185 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -496.285668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464965 (E_RNA) where: Base-Base interactions energy: -354.212 where: short stacking energy: -132.479 Base-Backbone interact. energy: 2.068 local terms energy: -148.321249 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -527.379394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811345 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -143.561 Base-Backbone interact. energy: -1.728 local terms energy: -152.571880 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -515.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.568519 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -144.797 Base-Backbone interact. energy: -1.043 local terms energy: -144.807261 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -408.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.082378 (E_RNA) where: Base-Base interactions energy: -299.677 where: short stacking energy: -113.347 Base-Backbone interact. energy: -0.716 local terms energy: -130.689243 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 22.701 (S_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: 110 Temperature: 0.900000 Total energy: -667.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.676766 (E_RNA) where: Base-Base interactions energy: -478.489 where: short stacking energy: -188.692 Base-Backbone interact. energy: -2.031 local terms energy: -189.156987 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -623.183185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.183185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.105699 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -183.207 Base-Backbone interact. energy: -0.621 local terms energy: -178.637675 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -609.531310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032123 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -163.894 Base-Backbone interact. energy: 1.092 local terms energy: -181.052085 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 1.501 (S_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: 110 Temperature: 1.050000 Total energy: -580.765341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439928 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.742 local terms energy: -164.768370 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -571.992278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567139 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.675 local terms energy: -165.816162 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.696445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155588 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.349 local terms energy: -164.685700 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.459 (S_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: 110 Temperature: 1.200000 Total energy: -538.324035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893483 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.387 local terms energy: -163.209859 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -508.155672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618194 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -129.082 Base-Backbone interact. energy: 4.213 local terms energy: -154.295492 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -505.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427974 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.484 local terms energy: -132.075189 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -395.104540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.427002 (E_RNA) where: Base-Base interactions energy: -298.344 where: short stacking energy: -114.369 Base-Backbone interact. energy: 3.669 local terms energy: -110.752390 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 10.322 (S_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: 111 Temperature: 0.900000 Total energy: -662.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.044795 (E_RNA) where: Base-Base interactions energy: -472.137 where: short stacking energy: -186.916 Base-Backbone interact. energy: -0.936 local terms energy: -191.971663 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -623.023482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.023482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648565 (E_RNA) where: Base-Base interactions energy: -450.093 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.978 local terms energy: -173.577573 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 1.625 (S_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: 111 Temperature: 1.000000 Total energy: -618.921519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.921519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.909621 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -161.162 Base-Backbone interact. energy: 0.035 local terms energy: -180.201720 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -601.360266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976007 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.279 local terms energy: -164.559848 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -574.270250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110315 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.664 local terms energy: -153.286910 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -553.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414418 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.037 local terms energy: -152.685108 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 3.073 (S_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: 111 Temperature: 1.200000 Total energy: -527.732178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077128 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -137.903 Base-Backbone interact. energy: -1.302 local terms energy: -161.558204 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -508.689716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789552 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -147.771 Base-Backbone interact. energy: -1.938 local terms energy: -142.138896 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -504.111079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.719196 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -130.358 Base-Backbone interact. energy: -2.137 local terms energy: -138.699741 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 2.608 (S_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: 111 Temperature: 1.350000 Total energy: -436.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.684348 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -125.532 Base-Backbone interact. energy: 3.368 local terms energy: -130.858594 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -657.282760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.282760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.287767 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -190.041 Base-Backbone interact. energy: -1.010 local terms energy: -185.112011 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -623.988965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.988965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.272749 (E_RNA) where: Base-Base interactions energy: -441.659 where: short stacking energy: -189.075 Base-Backbone interact. energy: -1.052 local terms energy: -188.561235 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -600.298224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587852 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -172.862 Base-Backbone interact. energy: -2.764 local terms energy: -172.153411 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -606.195377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664114 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.181 local terms energy: -181.840591 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -568.689972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003888 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.508 local terms energy: -177.180692 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -561.848737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928424 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -155.927 Base-Backbone interact. energy: 2.121 local terms energy: -147.184638 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -527.048989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498591 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -154.334 Base-Backbone interact. energy: 4.454 local terms energy: -158.673948 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 1.450 (S_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: 112 Temperature: 1.250000 Total energy: -514.153080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.224849 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -136.767 Base-Backbone interact. energy: 0.927 local terms energy: -152.425775 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -521.249461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.249461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086160 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.321 local terms energy: -159.054709 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -430.319712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.728486 (E_RNA) where: Base-Base interactions energy: -316.420 where: short stacking energy: -119.523 Base-Backbone interact. energy: -1.046 local terms energy: -120.263291 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 7.409 (S_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: 113 Temperature: 0.900000 Total energy: -664.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.564879 (E_RNA) where: Base-Base interactions energy: -475.183 where: short stacking energy: -188.685 Base-Backbone interact. energy: 1.585 local terms energy: -193.966589 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -614.014248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.215328 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -174.679 Base-Backbone interact. energy: 0.211 local terms energy: -172.328566 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -629.598186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.598186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699235 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -163.775 Base-Backbone interact. energy: -1.130 local terms energy: -205.986220 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -579.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096696 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.691 local terms energy: -159.790259 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.788 (S_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: 113 Temperature: 1.100000 Total energy: -596.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093942 (E_RNA) where: Base-Base interactions energy: -446.577 where: short stacking energy: -168.442 Base-Backbone interact. energy: 2.143 local terms energy: -152.659597 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.391311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.391311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192268 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -153.650 Base-Backbone interact. energy: -1.434 local terms energy: -163.312912 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 4.801 (S_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: -539.083035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627237 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.517 local terms energy: -154.177713 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -513.075344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.075344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.519562 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -143.912 Base-Backbone interact. energy: 3.512 local terms energy: -154.434398 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -504.060975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.060975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486719 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -140.161 Base-Backbone interact. energy: 3.341 local terms energy: -156.685949 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -416.771285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.771285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.289347 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -108.502 Base-Backbone interact. energy: -1.365 local terms energy: -123.832101 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -656.510282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.510282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.703690 (E_RNA) where: Base-Base interactions energy: -469.384 where: short stacking energy: -190.172 Base-Backbone interact. energy: 1.827 local terms energy: -192.146468 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -624.073818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.073818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.746920 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.706 local terms energy: -185.466294 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.195543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867117 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.777 local terms energy: -180.798549 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -622.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.227539 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -178.305 Base-Backbone interact. energy: -0.746 local terms energy: -178.565952 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -593.830909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868704 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -162.179 Base-Backbone interact. energy: -1.299 local terms energy: -176.355913 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.038 (S_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: 114 Temperature: 1.150000 Total energy: -534.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736385 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.362 local terms energy: -152.783898 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -518.843821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.843821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.935497 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.111 local terms energy: -149.507372 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -499.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118608 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.976 local terms energy: -132.374242 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -466.475599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937915 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -132.011 Base-Backbone interact. energy: 0.054 local terms energy: -140.501453 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 8.462 (S_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: 114 Temperature: 1.350000 Total energy: -438.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.083421 (E_RNA) where: Base-Base interactions energy: -322.555 where: short stacking energy: -118.837 Base-Backbone interact. energy: -1.553 local terms energy: -118.974913 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -658.281165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.281165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543803 (E_RNA) where: Base-Base interactions energy: -469.178 where: short stacking energy: -179.669 Base-Backbone interact. energy: -0.934 local terms energy: -190.431496 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -591.506535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382691 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.160 local terms energy: -173.362528 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -617.704424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.704424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364135 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -165.670 Base-Backbone interact. energy: -1.891 local terms energy: -182.376755 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -626.835546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.835546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.214655 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -184.263 Base-Backbone interact. energy: -3.514 local terms energy: -190.748565 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -561.112730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212259 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -161.670 Base-Backbone interact. energy: -2.395 local terms energy: -155.789663 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.113578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288611 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -162.964 Base-Backbone interact. energy: -1.153 local terms energy: -166.462959 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 5.175 (S_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: 115 Temperature: 1.200000 Total energy: -525.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.785975 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.928 local terms energy: -142.614017 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -527.641445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551257 (E_RNA) where: Base-Base interactions energy: -382.150 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.583 local terms energy: -148.819103 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -495.821075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.821075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.059638 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -140.557 Base-Backbone interact. energy: 1.119 local terms energy: -144.177040 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 6.239 (S_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: 115 Temperature: 1.350000 Total energy: -405.637224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.933605 (E_RNA) where: Base-Base interactions energy: -286.042 where: short stacking energy: -106.087 Base-Backbone interact. energy: 0.725 local terms energy: -132.616464 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -667.846860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.846860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.832030 (E_RNA) where: Base-Base interactions energy: -483.280 where: short stacking energy: -199.710 Base-Backbone interact. energy: -1.395 local terms energy: -185.156471 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -607.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612482 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -176.490 Base-Backbone interact. energy: -1.110 local terms energy: -157.041667 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -621.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.690736 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.811 local terms energy: -174.019885 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -604.709105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.460003 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -167.796 Base-Backbone interact. energy: 1.444 local terms energy: -179.606032 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -586.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.901610 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -166.373 Base-Backbone interact. energy: 0.145 local terms energy: -163.512010 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -535.017932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657661 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.749 local terms energy: -168.507936 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -536.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872096 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.237 local terms energy: -133.737190 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -524.764872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.309883 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -143.237 Base-Backbone interact. energy: -1.253 local terms energy: -153.318183 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -508.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854613 (E_RNA) where: Base-Base interactions energy: -350.010 where: short stacking energy: -137.445 Base-Backbone interact. energy: -2.923 local terms energy: -157.921444 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 2.457 (S_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: 116 Temperature: 1.350000 Total energy: -407.625492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.625492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722774 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.017 local terms energy: -126.753772 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 7.097 (S_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: 117 Temperature: 0.900000 Total energy: -660.559242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.559242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.224857 (E_RNA) where: Base-Base interactions energy: -475.059 where: short stacking energy: -194.239 Base-Backbone interact. energy: -1.843 local terms energy: -186.322363 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -648.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.588860 (E_RNA) where: Base-Base interactions energy: -464.596 where: short stacking energy: -186.779 Base-Backbone interact. energy: -0.232 local terms energy: -184.760782 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -599.525268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528997 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -168.082 Base-Backbone interact. energy: 1.097 local terms energy: -181.724193 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -619.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.316961 (E_RNA) where: Base-Base interactions energy: -461.772 where: short stacking energy: -177.245 Base-Backbone interact. energy: 2.938 local terms energy: -161.482517 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -576.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620394 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -162.972 Base-Backbone interact. energy: 0.896 local terms energy: -162.313700 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -551.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271729 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.671 local terms energy: -149.122457 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -509.938317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002918 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -137.850 Base-Backbone interact. energy: 4.159 local terms energy: -148.488525 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -533.583270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026637 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -147.098 Base-Backbone interact. energy: -2.192 local terms energy: -163.484130 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -493.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.635251 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.848 local terms energy: -137.596388 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -380.037035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702451 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -104.524 Base-Backbone interact. energy: -1.727 local terms energy: -109.681520 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -649.604915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.604915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.494342 (E_RNA) where: Base-Base interactions energy: -463.939 where: short stacking energy: -188.467 Base-Backbone interact. energy: -2.612 local terms energy: -184.943938 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -627.643850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.643850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.459598 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -174.711 Base-Backbone interact. energy: -1.575 local terms energy: -184.894748 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -614.193795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.319589 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.017 local terms energy: -170.349279 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -589.056543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339265 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -160.093 Base-Backbone interact. energy: -1.700 local terms energy: -172.045876 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -563.886718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060990 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -163.039 Base-Backbone interact. energy: -1.079 local terms energy: -165.675937 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -561.671145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.671145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252444 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -153.480 Base-Backbone interact. energy: 0.475 local terms energy: -171.176095 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -545.511736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.511736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166874 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -150.606 Base-Backbone interact. energy: 0.319 local terms energy: -168.518187 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -528.039543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695124 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.536 local terms energy: -147.434579 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -497.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.342390 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -148.007 Base-Backbone interact. energy: 1.165 local terms energy: -139.783177 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -392.353666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.998228 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.558 local terms energy: -144.116284 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Theta5-1ba0ca85_01 ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -642.988885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.988885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.598739 (E_RNA) where: Base-Base interactions energy: -465.309 where: short stacking energy: -187.623 Base-Backbone interact. energy: -0.504 local terms energy: -180.786381 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -639.400243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.400243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.210988 (E_RNA) where: Base-Base interactions energy: -456.148 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.860 local terms energy: -185.203853 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 2.811 (S_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: 119 Temperature: 1.000000 Total energy: -614.208696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986815 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -168.282 Base-Backbone interact. energy: 2.610 local terms energy: -164.736425 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.778 (S_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: 119 Temperature: 1.050000 Total energy: -571.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140030 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.754 local terms energy: -171.629020 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -564.673892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653720 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.555 local terms energy: -172.476535 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -544.791851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065808 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -154.495 Base-Backbone interact. energy: 1.515 local terms energy: -161.739408 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -567.806602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527921 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.582 local terms energy: -159.773009 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -542.439684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.439684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.592127 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.997 local terms energy: -146.043710 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -498.157678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159521 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -133.147 Base-Backbone interact. energy: 3.019 local terms energy: -151.139328 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 4.002 (S_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: 119 Temperature: 1.350000 Total energy: -376.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.765473 (E_RNA) where: Base-Base interactions energy: -249.674 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.900 local terms energy: -135.191807 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -646.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.250691 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -181.883 Base-Backbone interact. energy: -0.900 local terms energy: -196.838675 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -637.696310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.696310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.968492 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -188.552 Base-Backbone interact. energy: -0.932 local terms energy: -192.090434 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 2.272 (S_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: 120 Temperature: 1.000000 Total energy: -575.730033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467424 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.104 local terms energy: -176.310293 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -610.316618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422314 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.033 local terms energy: -177.166059 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -572.177076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604530 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -162.249 Base-Backbone interact. energy: -1.310 local terms energy: -164.322105 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -534.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813399 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.302 local terms energy: -150.261282 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -546.758248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.758248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035799 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.382 local terms energy: -154.563604 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -514.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.877968 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -132.798 Base-Backbone interact. energy: 0.257 local terms energy: -146.921979 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -496.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.697780 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -145.258 Base-Backbone interact. energy: 0.565 local terms energy: -144.147368 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 2.019 (S_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: 120 Temperature: 1.350000 Total energy: -388.087327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.054355 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -108.777 Base-Backbone interact. energy: 0.298 local terms energy: -133.978450 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -636.664823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.664823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.365975 (E_RNA) where: Base-Base interactions energy: -456.715 where: short stacking energy: -189.815 Base-Backbone interact. energy: 0.376 local terms energy: -184.026912 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -629.705351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.705351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.320008 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -178.911 Base-Backbone interact. energy: -0.385 local terms energy: -184.995721 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -581.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060697 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -158.266 Base-Backbone interact. energy: -1.880 local terms energy: -175.576057 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -605.856781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255455 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.613 local terms energy: -173.090912 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -550.940796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913442 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.969 local terms energy: -146.402472 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -567.487461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173481 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -152.467 Base-Backbone interact. energy: -1.074 local terms energy: -175.019755 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -556.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755215 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.814 local terms energy: -166.723166 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.224154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.224154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461483 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.825 local terms energy: -140.867979 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -492.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803930 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.883 local terms energy: -132.205027 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 2.458 (S_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: 121 Temperature: 1.350000 Total energy: -398.827482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.827482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823397 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -116.596 Base-Backbone interact. energy: -2.970 local terms energy: -120.705515 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -644.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.271809 (E_RNA) where: Base-Base interactions energy: -453.185 where: short stacking energy: -180.932 Base-Backbone interact. energy: -1.250 local terms energy: -191.836615 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -628.003679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.003679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.705863 (E_RNA) where: Base-Base interactions energy: -445.805 where: short stacking energy: -182.419 Base-Backbone interact. energy: -0.707 local terms energy: -183.194368 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -594.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161463 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -162.554 Base-Backbone interact. energy: -1.802 local terms energy: -174.208842 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -580.514802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065413 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -155.501 Base-Backbone interact. energy: 1.921 local terms energy: -178.475734 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -574.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477324 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.096 local terms energy: -161.256923 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -547.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711648 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.751 local terms energy: -164.879446 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -521.785573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314068 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -147.906 Base-Backbone interact. energy: 2.682 local terms energy: -152.244715 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -486.682271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467169 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.980 local terms energy: -138.954581 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -496.717547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.717547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099859 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.547 local terms energy: -135.629235 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -399.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.840330 (E_RNA) where: Base-Base interactions energy: -295.842 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.120 local terms energy: -112.878089 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -643.206340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.206340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.905340 (E_RNA) where: Base-Base interactions energy: -459.389 where: short stacking energy: -178.948 Base-Backbone interact. energy: -1.430 local terms energy: -185.086115 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -637.006300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.006300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.436326 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -180.787 Base-Backbone interact. energy: 3.958 local terms energy: -184.322706 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.447461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660215 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.791 local terms energy: -175.227678 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -575.147163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431568 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -156.437 Base-Backbone interact. energy: 0.391 local terms energy: -172.248364 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296384 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -161.852 Base-Backbone interact. energy: 1.278 local terms energy: -168.455146 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -555.547900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.257377 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.496 local terms energy: -154.316618 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 4.709 (S_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: 123 Temperature: 1.200000 Total energy: -530.234421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826003 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.483 local terms energy: -138.820727 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -522.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187213 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -149.164 Base-Backbone interact. energy: -1.127 local terms energy: -133.335662 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.385997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660697 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.819 local terms energy: -129.917302 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -388.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.293086 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.932 local terms energy: -134.846272 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 20.080 (S_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: 124 Temperature: 0.900000 Total energy: -645.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.966543 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -189.392 Base-Backbone interact. energy: 3.967 local terms energy: -194.690367 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -633.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.273678 (E_RNA) where: Base-Base interactions energy: -453.439 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.842 local terms energy: -180.992857 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -577.146406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890978 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.617 local terms energy: -165.579672 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 1.745 (S_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: 124 Temperature: 1.050000 Total energy: -586.914524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690763 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.691 local terms energy: -176.670189 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.776 (S_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: 124 Temperature: 1.100000 Total energy: -560.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906484 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -154.096 Base-Backbone interact. energy: -1.071 local terms energy: -164.417469 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -541.535296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.535296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640625 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -157.688 Base-Backbone interact. energy: -1.745 local terms energy: -151.277738 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.100043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748274 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.777 local terms energy: -154.128039 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. 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: -500.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262178 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -142.515 Base-Backbone interact. energy: -1.340 local terms energy: -146.122217 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.792 (S_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: 124 Temperature: 1.300000 Total energy: -466.079855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.768070 (E_RNA) where: Base-Base interactions energy: -338.566 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.934 local terms energy: -129.268468 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -441.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062142 (E_RNA) where: Base-Base interactions energy: -321.871 where: short stacking energy: -129.651 Base-Backbone interact. energy: -1.230 local terms energy: -132.960551 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 14.885 (S_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: 125 Temperature: 0.900000 Total energy: -640.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.913468 (E_RNA) where: Base-Base interactions energy: -461.349 where: short stacking energy: -195.047 Base-Backbone interact. energy: -0.549 local terms energy: -183.014979 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -632.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.576703 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -179.239 Base-Backbone interact. energy: -2.487 local terms energy: -182.714556 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -575.273460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716949 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.942 local terms energy: -165.321607 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -560.226592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287279 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.515 local terms energy: -160.959591 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.061 (S_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: 125 Temperature: 1.100000 Total energy: -569.493821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408124 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -151.400 Base-Backbone interact. energy: -1.950 local terms energy: -158.584924 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -520.588299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329585 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.676 local terms energy: -148.822594 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.364960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.800198 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -145.358 Base-Backbone interact. energy: -1.060 local terms energy: -144.935664 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -493.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150329 (E_RNA) where: Base-Base interactions energy: -352.451 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.691 local terms energy: -142.007707 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -496.323388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.182046 (E_RNA) where: Base-Base interactions energy: -359.676 where: short stacking energy: -137.046 Base-Backbone interact. energy: 0.049 local terms energy: -142.555150 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 5.859 (S_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: 125 Temperature: 1.350000 Total energy: -414.695945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.695945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.145287 (E_RNA) where: Base-Base interactions energy: -285.776 where: short stacking energy: -128.672 Base-Backbone interact. energy: -1.127 local terms energy: -151.242342 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 23.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -661.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.707406 (E_RNA) where: Base-Base interactions energy: -473.556 where: short stacking energy: -177.886 Base-Backbone interact. energy: -0.729 local terms energy: -187.422380 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -628.559672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.579953 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -189.095 Base-Backbone interact. energy: 4.885 local terms energy: -170.158426 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -592.941628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642648 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.747 local terms energy: -171.115855 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -581.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860770 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -158.302 Base-Backbone interact. energy: -1.057 local terms energy: -164.012410 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.337 (S_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: 126 Temperature: 1.100000 Total energy: -568.125542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.125542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872284 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -162.126 Base-Backbone interact. energy: -1.343 local terms energy: -165.608899 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -545.658713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421614 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -154.507 Base-Backbone interact. energy: 0.818 local terms energy: -149.313104 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -508.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060852 (E_RNA) where: Base-Base interactions energy: -363.951 where: short stacking energy: -156.231 Base-Backbone interact. energy: 3.781 local terms energy: -155.890874 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -500.464030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375866 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -142.035 Base-Backbone interact. energy: 1.998 local terms energy: -142.498709 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -504.164950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883557 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -128.797 Base-Backbone interact. energy: -1.403 local terms energy: -153.840953 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -396.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.000327 (E_RNA) where: Base-Base interactions energy: -302.139 where: short stacking energy: -112.960 Base-Backbone interact. energy: -2.117 local terms energy: -112.744355 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -655.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.818140 (E_RNA) where: Base-Base interactions energy: -461.236 where: short stacking energy: -189.440 Base-Backbone interact. energy: -1.027 local terms energy: -193.554750 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -639.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.843704 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -188.356 Base-Backbone interact. energy: 5.062 local terms energy: -174.395391 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.838705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.838705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950212 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -169.375 Base-Backbone interact. energy: -1.253 local terms energy: -172.173028 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 1.112 (S_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: 127 Temperature: 1.050000 Total energy: -573.125229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858396 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -146.703 Base-Backbone interact. energy: -1.211 local terms energy: -157.883002 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -572.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795575 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.297 local terms energy: -166.714514 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -535.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693100 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.399 local terms energy: -161.345578 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -550.413928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154409 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.686 local terms energy: -151.486566 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -503.732399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633023 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.248 local terms energy: -156.966057 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -510.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.578678 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.477 local terms energy: -143.649108 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -413.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.470841 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -103.600 Base-Backbone interact. energy: -1.749 local terms energy: -126.845909 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 17.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -647.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.366755 (E_RNA) where: Base-Base interactions energy: -462.743 where: short stacking energy: -187.947 Base-Backbone interact. energy: 2.078 local terms energy: -188.701737 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -651.354462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.354462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.881928 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -181.941 Base-Backbone interact. energy: -1.973 local terms energy: -192.798807 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.849241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503767 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -161.190 Base-Backbone interact. energy: -1.006 local terms energy: -174.041459 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -574.256109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714405 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -166.607 Base-Backbone interact. energy: -1.254 local terms energy: -157.355420 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.458 (S_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: 128 Temperature: 1.100000 Total energy: -592.751624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324920 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -179.907 Base-Backbone interact. energy: -0.098 local terms energy: -163.006055 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -551.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619896 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -157.919 Base-Backbone interact. energy: 0.270 local terms energy: -173.512894 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -474.135467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.665673 (E_RNA) where: Base-Base interactions energy: -323.108 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.726 local terms energy: -153.831666 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -510.379099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.379099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.866990 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -144.676 Base-Backbone interact. energy: 3.458 local terms energy: -159.305775 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -517.963456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477746 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.613 local terms energy: -164.108616 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -399.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.649661 (E_RNA) where: Base-Base interactions energy: -294.854 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.271 local terms energy: -115.524775 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -648.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.333819 (E_RNA) where: Base-Base interactions energy: -468.478 where: short stacking energy: -184.185 Base-Backbone interact. energy: 0.181 local terms energy: -183.036582 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -652.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.189361 (E_RNA) where: Base-Base interactions energy: -457.873 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.145 local terms energy: -195.171161 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.950766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620838 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -163.827 Base-Backbone interact. energy: 0.816 local terms energy: -179.804963 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 5.670 (S_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: 129 Temperature: 1.050000 Total energy: -589.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036757 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -161.045 Base-Backbone interact. energy: 0.013 local terms energy: -168.093178 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.705 (S_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: 129 Temperature: 1.100000 Total energy: -565.619455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026943 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -159.912 Base-Backbone interact. energy: -2.144 local terms energy: -165.072057 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -549.469007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224108 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.575 local terms energy: -155.692682 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -489.644231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592068 (E_RNA) where: Base-Base interactions energy: -345.278 where: short stacking energy: -119.197 Base-Backbone interact. energy: -1.582 local terms energy: -146.731896 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -513.533776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334405 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -142.219 Base-Backbone interact. energy: -1.794 local terms energy: -152.436409 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -509.398438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.398438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.925192 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -145.934 Base-Backbone interact. energy: -1.347 local terms energy: -140.850129 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -416.760391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.760391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.941718 (E_RNA) where: Base-Base interactions energy: -303.889 where: short stacking energy: -118.530 Base-Backbone interact. energy: 0.653 local terms energy: -124.706296 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -658.080575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.080575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.045555 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -190.483 Base-Backbone interact. energy: -1.112 local terms energy: -190.042115 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -639.859224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.859224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.836906 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.882 local terms energy: -198.245340 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 2.978 (S_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: 130 Temperature: 1.000000 Total energy: -602.174725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861442 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.131 local terms energy: -165.241311 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. 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: -625.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.878469 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -176.743 Base-Backbone interact. energy: -1.971 local terms energy: -175.707348 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -555.668805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296229 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -152.526 Base-Backbone interact. energy: 0.018 local terms energy: -162.167799 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.627 (S_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: 130 Temperature: 1.150000 Total energy: -550.905170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.440593 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -150.310 Base-Backbone interact. energy: -2.022 local terms energy: -158.278649 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -529.224444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712849 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -152.915 Base-Backbone interact. energy: -1.666 local terms energy: -152.169412 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -500.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.714539 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -135.974 Base-Backbone interact. energy: 2.089 local terms energy: -145.494687 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -522.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.036797 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.897 local terms energy: -148.885705 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -447.229502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.140548 (E_RNA) where: Base-Base interactions energy: -322.931 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.294 local terms energy: -138.915258 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 14.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -659.096833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.096833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.520809 (E_RNA) where: Base-Base interactions energy: -469.606 where: short stacking energy: -182.758 Base-Backbone interact. energy: 0.248 local terms energy: -190.162239 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -640.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403011 (E_RNA) where: Base-Base interactions energy: -457.646 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.826 local terms energy: -183.930950 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -613.234063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.234063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.070190 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -174.363 Base-Backbone interact. energy: -1.748 local terms energy: -171.891758 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. 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: -607.341386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282801 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -161.431 Base-Backbone interact. energy: -1.396 local terms energy: -153.301490 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -551.745577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010064 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -156.416 Base-Backbone interact. energy: 0.814 local terms energy: -166.687652 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -555.163526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066855 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -161.224 Base-Backbone interact. energy: 0.643 local terms energy: -150.820922 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.903 (S_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: 131 Temperature: 1.200000 Total energy: -537.942046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700674 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -153.774 Base-Backbone interact. energy: 0.643 local terms energy: -160.974633 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -538.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270754 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -151.090 Base-Backbone interact. energy: 2.428 local terms energy: -161.451444 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 2.062 (S_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: 131 Temperature: 1.300000 Total energy: -475.682460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.682460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559578 (E_RNA) where: Base-Base interactions energy: -343.044 where: short stacking energy: -128.228 Base-Backbone interact. energy: 4.752 local terms energy: -143.266845 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 5.877 (S_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: 131 Temperature: 1.350000 Total energy: -402.073188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.584776 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.528 local terms energy: -128.561131 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 15.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -640.570155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.975454 (E_RNA) where: Base-Base interactions energy: -461.403 where: short stacking energy: -193.600 Base-Backbone interact. energy: -0.997 local terms energy: -180.574947 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -648.119541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.119541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.803688 (E_RNA) where: Base-Base interactions energy: -451.375 where: short stacking energy: -177.985 Base-Backbone interact. energy: -2.379 local terms energy: -195.049332 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -611.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238118 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -155.975 Base-Backbone interact. energy: -1.011 local terms energy: -175.728490 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -595.716478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785456 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -159.160 Base-Backbone interact. energy: 1.162 local terms energy: -169.679955 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 4.069 (S_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: 132 Temperature: 1.100000 Total energy: -553.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535867 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -155.767 Base-Backbone interact. energy: 1.616 local terms energy: -160.586486 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -561.141659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435227 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -159.171 Base-Backbone interact. energy: 2.623 local terms energy: -164.724651 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 3.294 (S_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: 132 Temperature: 1.200000 Total energy: -553.404731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783784 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -148.446 Base-Backbone interact. energy: -1.141 local terms energy: -165.007516 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -513.002125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.473244 (E_RNA) where: Base-Base interactions energy: -362.993 where: short stacking energy: -141.939 Base-Backbone interact. energy: 3.624 local terms energy: -154.103884 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -503.127138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.127138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.063059 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -127.196 Base-Backbone interact. energy: -1.533 local terms energy: -143.790884 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -401.559565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.655375 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -107.941 Base-Backbone interact. energy: -2.572 local terms energy: -116.807370 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 7.096 (S_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: -642.147493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.147493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.417847 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -184.836 Base-Backbone interact. energy: 4.155 local terms energy: -190.994931 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -652.498521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.498521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831735 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.006 local terms energy: -194.556706 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -614.029894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.029894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724569 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -168.645 Base-Backbone interact. energy: -1.572 local terms energy: -171.778879 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -574.069237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542715 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.114 local terms energy: -172.259722 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 2.473 (S_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: 133 Temperature: 1.100000 Total energy: -560.219140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126060 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -143.834 Base-Backbone interact. energy: -1.574 local terms energy: -155.188978 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -566.290266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744650 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -143.931 Base-Backbone interact. energy: -1.802 local terms energy: -157.349814 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -536.619858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.619858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684283 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.910 local terms energy: -152.051640 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -536.489314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835420 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.331 local terms energy: -161.394484 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.346 (S_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: 133 Temperature: 1.300000 Total energy: -469.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436614 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -121.998 Base-Backbone interact. energy: 0.755 local terms energy: -135.105054 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -395.808883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.808883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.471216 (E_RNA) where: Base-Base interactions energy: -284.587 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.740 local terms energy: -127.144120 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 16.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -653.950804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.950804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.417994 (E_RNA) where: Base-Base interactions energy: -472.733 where: short stacking energy: -181.535 Base-Backbone interact. energy: 1.991 local terms energy: -184.675973 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -638.949042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.961391 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.610 local terms energy: -184.273816 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 2.012 (S_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: 134 Temperature: 1.000000 Total energy: -584.093961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917085 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -159.896 Base-Backbone interact. energy: -1.463 local terms energy: -171.485146 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.273131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631380 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -161.784 Base-Backbone interact. energy: -1.066 local terms energy: -167.327985 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -559.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826501 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -154.170 Base-Backbone interact. energy: 0.857 local terms energy: -176.316720 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -547.867912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757861 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.682 local terms energy: -149.543091 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 2.890 (S_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: 134 Temperature: 1.200000 Total energy: -542.035370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770958 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -154.303 Base-Backbone interact. energy: 1.114 local terms energy: -151.169828 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -529.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631514 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.180 local terms energy: -148.625178 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.331 (S_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: 134 Temperature: 1.300000 Total energy: -488.124407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935386 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.138 local terms energy: -140.260508 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -386.035174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.035174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181153 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.844 local terms energy: -123.548531 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 16.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -660.618052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.618052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.311566 (E_RNA) where: Base-Base interactions energy: -460.232 where: short stacking energy: -191.340 Base-Backbone interact. energy: -1.296 local terms energy: -200.783392 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -621.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.985038 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -189.285 Base-Backbone interact. energy: 4.475 local terms energy: -182.178690 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 3.756 (S_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: 135 Temperature: 1.000000 Total energy: -602.110846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.466775 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.263 Base-Backbone interact. energy: 0.652 local terms energy: -167.700186 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -596.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514016 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.936 local terms energy: -163.599377 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.454139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281311 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.109 local terms energy: -171.340338 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 2.827 (S_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: 135 Temperature: 1.150000 Total energy: -559.664119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866560 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -158.284 Base-Backbone interact. energy: -1.243 local terms energy: -163.662850 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -548.736702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094012 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -146.803 Base-Backbone interact. energy: 2.146 local terms energy: -162.421082 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -528.606003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.606003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592199 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -145.696 Base-Backbone interact. energy: 2.505 local terms energy: -137.878378 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.986 (S_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: 135 Temperature: 1.300000 Total energy: -486.430836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.430836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924469 (E_RNA) where: Base-Base interactions energy: -328.429 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.193 local terms energy: -164.302631 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -400.622753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398768 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -108.093 Base-Backbone interact. energy: 0.427 local terms energy: -115.990699 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 11.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -656.435795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.435795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.873477 (E_RNA) where: Base-Base interactions energy: -470.137 where: short stacking energy: -183.501 Base-Backbone interact. energy: -1.134 local terms energy: -185.602960 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -639.498878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.498878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.018564 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -189.356 Base-Backbone interact. energy: 0.559 local terms energy: -174.383976 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -605.868500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848354 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.949 local terms energy: -180.105836 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.562303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975985 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -144.250 Base-Backbone interact. energy: -1.281 local terms energy: -168.552989 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -552.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503980 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.452 local terms energy: -167.206756 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -571.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013398 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -149.857 Base-Backbone interact. energy: -1.001 local terms energy: -162.259508 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.088179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.099283 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.113 local terms energy: -165.513150 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -532.514735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301906 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -150.904 Base-Backbone interact. energy: -1.128 local terms energy: -152.066995 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -431.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306910 (E_RNA) where: Base-Base interactions energy: -318.241 where: short stacking energy: -123.408 Base-Backbone interact. energy: 3.298 local terms energy: -126.363558 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 9.922 (S_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: 136 Temperature: 1.350000 Total energy: -450.146172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.146172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.131409 (E_RNA) where: Base-Base interactions energy: -324.122 where: short stacking energy: -128.223 Base-Backbone interact. energy: 1.818 local terms energy: -135.827339 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -657.851332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.851332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.712875 (E_RNA) where: Base-Base interactions energy: -475.357 where: short stacking energy: -185.958 Base-Backbone interact. energy: -0.755 local terms energy: -182.600916 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -642.371904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.371904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.922104 (E_RNA) where: Base-Base interactions energy: -456.125 where: short stacking energy: -182.480 Base-Backbone interact. energy: -2.176 local terms energy: -186.621802 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -620.700640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.700640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.052215 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -161.962 Base-Backbone interact. energy: 2.228 local terms energy: -186.728662 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -590.884993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820686 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.526 local terms energy: -176.591720 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 2.936 (S_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: 137 Temperature: 1.100000 Total energy: -573.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135569 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -164.658 Base-Backbone interact. energy: -2.159 local terms energy: -155.242108 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 3.537 (S_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: 137 Temperature: 1.150000 Total energy: -564.920104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529128 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -156.998 Base-Backbone interact. energy: -1.694 local terms energy: -154.866674 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 5.609 (S_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: 137 Temperature: 1.200000 Total energy: -542.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226370 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -148.554 Base-Backbone interact. energy: 0.947 local terms energy: -151.356884 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -525.274842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.274842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864906 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.278 local terms energy: -157.016552 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -434.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.010042 (E_RNA) where: Base-Base interactions energy: -322.811 where: short stacking energy: -111.758 Base-Backbone interact. energy: -1.612 local terms energy: -117.587356 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 7.246 (S_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: 137 Temperature: 1.350000 Total energy: -463.720357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210660 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -127.761 Base-Backbone interact. energy: 1.409 local terms energy: -128.938796 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -657.532942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.532942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.866300 (E_RNA) where: Base-Base interactions energy: -474.984 where: short stacking energy: -183.882 Base-Backbone interact. energy: -2.163 local terms energy: -180.718447 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -641.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.217668 (E_RNA) where: Base-Base interactions energy: -463.986 where: short stacking energy: -191.951 Base-Backbone interact. energy: -1.288 local terms energy: -178.943335 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -616.214396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.886068 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -166.570 Base-Backbone interact. energy: 0.424 local terms energy: -182.131456 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -570.163237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618548 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -165.206 Base-Backbone interact. energy: -2.294 local terms energy: -160.648738 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 1.455 (S_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: 138 Temperature: 1.100000 Total energy: -573.980816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286082 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -154.343 Base-Backbone interact. energy: -1.250 local terms energy: -163.154715 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -538.129226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230829 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.895 local terms energy: -151.410711 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -552.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.210686 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -156.389 Base-Backbone interact. energy: -1.044 local terms energy: -154.669801 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -522.535517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287985 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -151.039 Base-Backbone interact. energy: -1.400 local terms energy: -148.332036 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -484.828607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.828607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.590318 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.989 local terms energy: -136.024160 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 5.762 (S_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: 138 Temperature: 1.350000 Total energy: -416.650718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.650718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795655 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -111.620 Base-Backbone interact. energy: -1.008 local terms energy: -112.432994 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -672.370631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.697837 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -182.592 Base-Backbone interact. energy: 0.904 local terms energy: -194.971555 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -624.411248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.411248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.427531 (E_RNA) where: Base-Base interactions energy: -451.674 where: short stacking energy: -168.366 Base-Backbone interact. energy: -1.124 local terms energy: -172.629740 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -622.293614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.293614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343706 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -168.076 Base-Backbone interact. energy: -1.242 local terms energy: -171.196761 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974080 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -154.854 Base-Backbone interact. energy: 1.097 local terms energy: -172.661798 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -561.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518418 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.271 local terms energy: -170.031516 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 5.463 (S_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: 139 Temperature: 1.150000 Total energy: -572.558152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862627 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -153.828 Base-Backbone interact. energy: -1.322 local terms energy: -160.800807 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -567.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882237 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -151.811 Base-Backbone interact. energy: -1.290 local terms energy: -167.723619 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 3.320 (S_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: 139 Temperature: 1.250000 Total energy: -510.407043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654783 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.513 local terms energy: -146.006894 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 2.248 (S_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: 139 Temperature: 1.300000 Total energy: -521.285091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218713 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -147.881 Base-Backbone interact. energy: 5.461 local terms energy: -145.362790 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -412.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.619933 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -123.009 Base-Backbone interact. energy: -2.189 local terms energy: -110.437279 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -657.970548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.970548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.127797 (E_RNA) where: Base-Base interactions energy: -465.277 where: short stacking energy: -184.276 Base-Backbone interact. energy: -1.821 local terms energy: -192.029190 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -616.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.243876 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.635 local terms energy: -181.363726 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -629.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.472805 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.832 local terms energy: -181.162335 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -602.868816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651279 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.684 local terms energy: -169.035921 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -551.255898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541590 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -165.275 Base-Backbone interact. energy: 0.050 local terms energy: -164.413175 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 2.286 (S_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: 140 Temperature: 1.150000 Total energy: -547.036357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453802 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -151.019 Base-Backbone interact. energy: 2.028 local terms energy: -153.629445 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -516.842667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.842667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.902311 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.150 local terms energy: -138.520236 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -530.592938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986828 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.127 local terms energy: -150.928023 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -524.295189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.295189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633485 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -147.692 Base-Backbone interact. energy: 1.834 local terms energy: -134.667798 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.338 (S_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: 140 Temperature: 1.350000 Total energy: -428.002195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.002195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.972633 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -108.510 Base-Backbone interact. energy: -1.317 local terms energy: -122.437825 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -650.296832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.296832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.281132 (E_RNA) where: Base-Base interactions energy: -465.045 where: short stacking energy: -185.840 Base-Backbone interact. energy: -0.261 local terms energy: -185.974826 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -644.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.875404 (E_RNA) where: Base-Base interactions energy: -460.220 where: short stacking energy: -181.822 Base-Backbone interact. energy: -2.349 local terms energy: -182.306674 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -608.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134337 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -171.883 Base-Backbone interact. energy: -1.077 local terms energy: -183.318898 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.667285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487434 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -156.372 Base-Backbone interact. energy: 1.112 local terms energy: -170.488810 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -565.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020054 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.652 local terms energy: -168.575282 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.525965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.860165 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -150.327 Base-Backbone interact. energy: 0.008 local terms energy: -142.664389 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -509.052944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994380 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -150.163 Base-Backbone interact. energy: 2.067 local terms energy: -154.732031 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -525.907924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458181 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -136.955 Base-Backbone interact. energy: -1.261 local terms energy: -144.889084 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -518.317320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.256566 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -147.876 Base-Backbone interact. energy: -1.531 local terms energy: -127.829063 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 1.939 (S_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: 141 Temperature: 1.350000 Total energy: -431.398616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.398616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.276689 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -126.410 Base-Backbone interact. energy: 0.124 local terms energy: -121.815284 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -667.869742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.869742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.725490 (E_RNA) where: Base-Base interactions energy: -472.877 where: short stacking energy: -193.204 Base-Backbone interact. energy: -0.319 local terms energy: -196.529217 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -650.365967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.472617 (E_RNA) where: Base-Base interactions energy: -462.910 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.859 local terms energy: -187.703654 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.043380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197145 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -161.272 Base-Backbone interact. energy: 1.191 local terms energy: -173.890321 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -599.363848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495696 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -163.513 Base-Backbone interact. energy: 0.459 local terms energy: -177.300314 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -558.103987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141172 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.594 local terms energy: -161.605053 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -539.113298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989739 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.131 local terms energy: -156.936520 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.876 (S_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: 142 Temperature: 1.200000 Total energy: -545.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774363 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.153 local terms energy: -161.063285 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 5.199 (S_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: 142 Temperature: 1.250000 Total energy: -502.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284114 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -134.687 Base-Backbone interact. energy: 1.091 local terms energy: -149.541934 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -489.113626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900372 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.926 local terms energy: -140.628387 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -430.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.116622 (E_RNA) where: Base-Base interactions energy: -306.089 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.691 local terms energy: -137.336704 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -650.544002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.544002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.217520 (E_RNA) where: Base-Base interactions energy: -461.054 where: short stacking energy: -195.575 Base-Backbone interact. energy: 0.203 local terms energy: -192.366819 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.631673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.631673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018894 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -163.124 Base-Backbone interact. energy: 0.271 local terms energy: -173.278831 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -633.023826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.023826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.513780 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -184.150 Base-Backbone interact. energy: -2.114 local terms energy: -178.232934 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -599.302628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820114 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.817 local terms energy: -167.940414 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.825964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897743 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -161.222 Base-Backbone interact. energy: 1.257 local terms energy: -156.993773 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -549.021582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287732 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -158.113 Base-Backbone interact. energy: -1.110 local terms energy: -160.012886 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 2.266 (S_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: 143 Temperature: 1.200000 Total energy: -533.863925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.228438 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -152.923 Base-Backbone interact. energy: 0.916 local terms energy: -158.299545 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -519.134040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.234829 (E_RNA) where: Base-Base interactions energy: -369.150 where: short stacking energy: -142.521 Base-Backbone interact. energy: 1.906 local terms energy: -152.990171 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -505.891682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.891682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.339639 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -150.125 Base-Backbone interact. energy: 2.985 local terms energy: -139.074843 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -419.778066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.778066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.422696 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -121.497 Base-Backbone interact. energy: 0.183 local terms energy: -117.082238 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -659.278921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.278921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.670225 (E_RNA) where: Base-Base interactions energy: -471.931 where: short stacking energy: -179.727 Base-Backbone interact. energy: -1.247 local terms energy: -188.492399 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 2.391 (S_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: 144 Temperature: 0.950000 Total energy: -600.380886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133533 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -157.987 Base-Backbone interact. energy: -2.819 local terms energy: -170.953020 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -636.358366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.358366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.724393 (E_RNA) where: Base-Base interactions energy: -466.142 where: short stacking energy: -186.297 Base-Backbone interact. energy: -0.843 local terms energy: -172.739437 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -584.377714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223660 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -162.258 Base-Backbone interact. energy: -1.925 local terms energy: -176.562310 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -567.292192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790041 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.506 local terms energy: -167.547754 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -551.042324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202264 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -155.929 Base-Backbone interact. energy: 2.767 local terms energy: -145.281635 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -541.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151271 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.618 local terms energy: -156.671581 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -513.125691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.734156 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -146.881 Base-Backbone interact. energy: 1.184 local terms energy: -138.952994 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -475.130515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.907818 (E_RNA) where: Base-Base interactions energy: -341.022 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.279 local terms energy: -141.607334 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -424.589828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.589828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.026841 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.350 local terms energy: -133.778565 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 9.437 (S_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: -650.847537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.847537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.514999 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -183.743 Base-Backbone interact. energy: -2.226 local terms energy: -193.050311 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -650.849916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.849916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.026041 (E_RNA) where: Base-Base interactions energy: -459.088 where: short stacking energy: -181.576 Base-Backbone interact. energy: 1.061 local terms energy: -194.999115 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 2.176 (S_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: 145 Temperature: 1.000000 Total energy: -603.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388409 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.354 local terms energy: -171.136151 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -577.263974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981762 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -154.909 Base-Backbone interact. energy: -2.008 local terms energy: -171.383591 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959731 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -156.501 Base-Backbone interact. energy: 2.654 local terms energy: -168.901996 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -541.971021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155083 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.722 local terms energy: -159.661695 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 3.184 (S_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: 145 Temperature: 1.200000 Total energy: -541.793211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.793211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564726 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -151.449 Base-Backbone interact. energy: 2.118 local terms energy: -161.910998 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -543.023695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558364 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.378 local terms energy: -149.941577 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -454.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.429428 (E_RNA) where: Base-Base interactions energy: -332.808 where: short stacking energy: -124.543 Base-Backbone interact. energy: 0.346 local terms energy: -124.967554 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -428.452207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.862090 (E_RNA) where: Base-Base interactions energy: -321.685 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.513 local terms energy: -119.664332 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 13.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -656.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.464236 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -186.707 Base-Backbone interact. energy: -0.681 local terms energy: -194.011990 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. 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: -642.581757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.581757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957149 (E_RNA) where: Base-Base interactions energy: -454.871 where: short stacking energy: -185.364 Base-Backbone interact. energy: 0.147 local terms energy: -190.233607 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 2.375 (S_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: 146 Temperature: 1.000000 Total energy: -607.824671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.223034 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.617 local terms energy: -174.486104 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.933741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629025 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -172.276 Base-Backbone interact. energy: -1.845 local terms energy: -175.961660 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -573.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410724 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -149.818 Base-Backbone interact. energy: -1.252 local terms energy: -168.438105 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -571.322169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722009 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -164.409 Base-Backbone interact. energy: 1.128 local terms energy: -162.447722 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -542.236765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142349 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.937 local terms energy: -139.898536 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -525.557578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287564 (E_RNA) where: Base-Base interactions energy: -374.311 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.664 local terms energy: -153.313009 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -416.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488782 (E_RNA) where: Base-Base interactions energy: -309.956 where: short stacking energy: -114.697 Base-Backbone interact. energy: 0.369 local terms energy: -115.901781 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -468.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.184164 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.342 local terms energy: -125.830225 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -652.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.103432 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -186.316 Base-Backbone interact. energy: -1.034 local terms energy: -187.491314 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.798 (S_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: 147 Temperature: 0.950000 Total energy: -623.875532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.875532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619991 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.008 local terms energy: -179.702316 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -643.034139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.034139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.643004 (E_RNA) where: Base-Base interactions energy: -463.713 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.777 local terms energy: -180.152849 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.837306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647616 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -152.189 Base-Backbone interact. energy: -1.015 local terms energy: -167.615809 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -558.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937807 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.817 local terms energy: -164.586517 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. 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: -555.470190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363537 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.448 local terms energy: -149.329452 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -546.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731979 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -144.317 Base-Backbone interact. energy: -1.203 local terms energy: -157.047066 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -522.664049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.664049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194252 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -135.593 Base-Backbone interact. energy: 0.523 local terms energy: -146.336602 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -448.662737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.662737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.065293 (E_RNA) where: Base-Base interactions energy: -328.796 where: short stacking energy: -126.618 Base-Backbone interact. energy: 2.390 local terms energy: -128.659026 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -450.338070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.338070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.446707 (E_RNA) where: Base-Base interactions energy: -322.592 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.842 local terms energy: -143.012552 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 16.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -648.325922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.325922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.331074 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -181.348 Base-Backbone interact. energy: -1.874 local terms energy: -192.651533 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -622.005576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.005576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.896646 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -170.966 Base-Backbone interact. energy: -1.122 local terms energy: -182.384327 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -636.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182689 (E_RNA) where: Base-Base interactions energy: -465.167 where: short stacking energy: -190.465 Base-Backbone interact. energy: -2.355 local terms energy: -169.660533 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.279606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634953 (E_RNA) where: Base-Base interactions energy: -417.845 where: short stacking energy: -161.528 Base-Backbone interact. energy: -1.000 local terms energy: -167.790132 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -573.893912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067069 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -154.292 Base-Backbone interact. energy: -1.720 local terms energy: -162.045400 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.173 (S_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: 148 Temperature: 1.150000 Total energy: -549.379264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746665 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -168.212 Base-Backbone interact. energy: -1.115 local terms energy: -148.528527 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -566.587106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375345 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -151.541 Base-Backbone interact. energy: 0.915 local terms energy: -155.304387 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.942135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.942135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579738 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -137.187 Base-Backbone interact. energy: -1.099 local terms energy: -162.937407 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -463.617030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215870 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -117.710 Base-Backbone interact. energy: -1.314 local terms energy: -141.132853 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 10.599 (S_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: 148 Temperature: 1.350000 Total energy: -426.703918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.703918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844295 (E_RNA) where: Base-Base interactions energy: -310.159 where: short stacking energy: -108.343 Base-Backbone interact. energy: 0.076 local terms energy: -129.761362 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -651.632902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.632902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.356422 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -189.311 Base-Backbone interact. energy: -1.203 local terms energy: -191.749967 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -641.855394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.855394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.826673 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -190.635 Base-Backbone interact. energy: 1.254 local terms energy: -181.646949 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.182474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.182474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581548 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -158.809 Base-Backbone interact. energy: -1.249 local terms energy: -180.711039 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -579.361886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087321 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -165.265 Base-Backbone interact. energy: -1.808 local terms energy: -169.393524 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -605.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142088 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -162.341 Base-Backbone interact. energy: 0.245 local terms energy: -178.507951 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -586.062016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746191 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -159.119 Base-Backbone interact. energy: -1.389 local terms energy: -165.159835 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -542.466293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097995 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -156.011 Base-Backbone interact. energy: 0.013 local terms energy: -142.434996 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -520.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776788 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.671 local terms energy: -141.447353 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -503.493771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.062360 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -145.269 Base-Backbone interact. energy: 2.419 local terms energy: -158.841922 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 5.569 (S_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: 149 Temperature: 1.350000 Total energy: -436.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.962918 (E_RNA) where: Base-Base interactions energy: -313.318 where: short stacking energy: -117.690 Base-Backbone interact. energy: 1.020 local terms energy: -130.664306 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -659.646735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.646735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.569721 (E_RNA) where: Base-Base interactions energy: -458.238 where: short stacking energy: -190.005 Base-Backbone interact. energy: -2.163 local terms energy: -203.167982 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. 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: -633.431675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.431675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.259873 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -184.248 Base-Backbone interact. energy: -0.958 local terms energy: -179.121383 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -587.278195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408993 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.329 local terms energy: -175.123961 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -583.460578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710494 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.919 local terms energy: -175.235765 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -593.752620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059328 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -155.728 Base-Backbone interact. energy: -1.133 local terms energy: -170.054491 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -594.108875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872215 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -168.273 Base-Backbone interact. energy: 0.564 local terms energy: -176.443437 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -538.325766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.325766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051487 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.688 local terms energy: -146.397056 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -534.757351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.561763 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -157.528 Base-Backbone interact. energy: 0.025 local terms energy: -137.058893 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -512.943116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.376599 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.557 local terms energy: -138.641750 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -436.500791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.187772 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -115.084 Base-Backbone interact. energy: -1.938 local terms energy: -122.928769 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -664.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.113120 (E_RNA) where: Base-Base interactions energy: -463.331 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.891 local terms energy: -200.891249 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -626.591761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.591761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.234686 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.633 local terms energy: -192.077597 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -593.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190721 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -156.084 Base-Backbone interact. energy: 1.298 local terms energy: -177.259903 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.296253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778279 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.696 local terms energy: -167.828031 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -577.326742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166527 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -158.306 Base-Backbone interact. energy: -1.013 local terms energy: -167.009939 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -550.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574414 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -143.479 Base-Backbone interact. energy: -3.330 local terms energy: -160.399846 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -568.432524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340628 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -158.150 Base-Backbone interact. energy: 0.645 local terms energy: -160.134625 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -527.050672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.238655 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -156.251 Base-Backbone interact. energy: -2.397 local terms energy: -146.850584 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -498.599900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159648 (E_RNA) where: Base-Base interactions energy: -361.639 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.322 local terms energy: -140.197898 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 3.560 (S_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: 151 Temperature: 1.350000 Total energy: -402.241109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.241109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.873531 (E_RNA) where: Base-Base interactions energy: -280.495 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.690 local terms energy: -132.688126 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -657.367061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.367061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.018152 (E_RNA) where: Base-Base interactions energy: -463.667 where: short stacking energy: -185.696 Base-Backbone interact. energy: -2.306 local terms energy: -192.045637 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -629.995881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.995881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.657050 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -170.507 Base-Backbone interact. energy: -3.631 local terms energy: -176.596650 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -619.188804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.188804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.443653 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -172.388 Base-Backbone interact. energy: -3.038 local terms energy: -173.413907 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.851408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215644 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -159.620 Base-Backbone interact. energy: 0.637 local terms energy: -172.125413 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -567.403192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553300 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -158.744 Base-Backbone interact. energy: 1.919 local terms energy: -169.381129 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -560.342292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682548 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -161.929 Base-Backbone interact. energy: -1.613 local terms energy: -150.440416 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -538.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236073 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -148.728 Base-Backbone interact. energy: 0.322 local terms energy: -153.540774 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -549.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699282 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -147.788 Base-Backbone interact. energy: 1.699 local terms energy: -150.778061 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -501.513127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.358993 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.691 local terms energy: -136.483143 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 6.846 (S_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: 152 Temperature: 1.350000 Total energy: -413.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392350 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -122.897 Base-Backbone interact. energy: -1.063 local terms energy: -138.505191 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -645.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.024582 (E_RNA) where: Base-Base interactions energy: -463.132 where: short stacking energy: -192.875 Base-Backbone interact. energy: -1.142 local terms energy: -181.750641 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -625.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.220519 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.263 local terms energy: -181.005869 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -605.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555069 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -179.773 Base-Backbone interact. energy: 1.324 local terms energy: -186.562385 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -585.120508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484574 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -154.551 Base-Backbone interact. energy: -2.246 local terms energy: -173.624025 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -562.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879677 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.306 local terms energy: -160.428239 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -550.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517038 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.698 local terms energy: -148.426971 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -546.696868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739205 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -147.414 Base-Backbone interact. energy: 0.382 local terms energy: -164.480221 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 11.042 (S_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: 153 Temperature: 1.250000 Total energy: -532.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480239 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -144.383 Base-Backbone interact. energy: 0.042 local terms energy: -156.423913 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -511.387208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748298 (E_RNA) where: Base-Base interactions energy: -353.805 where: short stacking energy: -152.399 Base-Backbone interact. energy: -1.074 local terms energy: -158.869779 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 2.361 (S_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: 153 Temperature: 1.350000 Total energy: -412.230612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.230612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250941 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -115.119 Base-Backbone interact. energy: 3.353 local terms energy: -120.236376 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 11.020 (S_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: 154 Temperature: 0.900000 Total energy: -649.396714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.396714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.242155 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -180.983 Base-Backbone interact. energy: -1.779 local terms energy: -190.698443 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -636.194297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.194297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.952406 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -186.923 Base-Backbone interact. energy: -2.452 local terms energy: -182.523999 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -613.216305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065654 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -162.323 Base-Backbone interact. energy: -2.362 local terms energy: -177.093268 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -580.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989254 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -150.869 Base-Backbone interact. energy: 0.454 local terms energy: -168.081691 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -574.083625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697997 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -164.508 Base-Backbone interact. energy: 0.346 local terms energy: -170.715495 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -558.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255934 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.825 local terms energy: -165.515604 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -564.567122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.567122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170861 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -159.910 Base-Backbone interact. energy: 1.304 local terms energy: -168.193947 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 8.604 (S_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: 154 Temperature: 1.250000 Total energy: -545.334055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.334055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212049 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -153.313 Base-Backbone interact. energy: 2.600 local terms energy: -155.631281 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -504.926106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.641552 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.289 local terms energy: -147.419201 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -421.803217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.803217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.516135 (E_RNA) where: Base-Base interactions energy: -305.878 where: short stacking energy: -109.206 Base-Backbone interact. energy: 2.541 local terms energy: -124.178330 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 5.713 (S_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: 155 Temperature: 0.900000 Total energy: -653.256067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.256067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.042070 (E_RNA) where: Base-Base interactions energy: -458.077 where: short stacking energy: -184.195 Base-Backbone interact. energy: -3.993 local terms energy: -192.971762 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -634.607706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.607706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332332 (E_RNA) where: Base-Base interactions energy: -450.405 where: short stacking energy: -176.316 Base-Backbone interact. energy: 2.180 local terms energy: -187.107177 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -618.327065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.327065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.630754 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -166.885 Base-Backbone interact. energy: -2.287 local terms energy: -188.008243 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -585.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536441 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -161.024 Base-Backbone interact. energy: -1.407 local terms energy: -176.933313 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -573.907492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352165 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -158.019 Base-Backbone interact. energy: 2.256 local terms energy: -161.729122 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -554.727695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730772 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -154.410 Base-Backbone interact. energy: -2.165 local terms energy: -160.662592 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 6.003 (S_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: 155 Temperature: 1.200000 Total energy: -553.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390724 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -160.705 Base-Backbone interact. energy: 1.032 local terms energy: -156.626045 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 3.294 (S_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: 155 Temperature: 1.250000 Total energy: -520.017255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923385 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.447 local terms energy: -160.544388 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -492.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945971 (E_RNA) where: Base-Base interactions energy: -351.279 where: short stacking energy: -130.169 Base-Backbone interact. energy: 1.978 local terms energy: -146.645133 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -411.503290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.646776 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -107.326 Base-Backbone interact. energy: -1.308 local terms energy: -111.655030 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -657.462809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.462809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.831827 (E_RNA) where: Base-Base interactions energy: -466.902 where: short stacking energy: -187.883 Base-Backbone interact. energy: 1.552 local terms energy: -193.481911 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.578844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263249 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.955 local terms energy: -183.436354 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -634.458993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.458993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.031329 (E_RNA) where: Base-Base interactions energy: -454.436 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.334 local terms energy: -180.261412 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -579.311046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946354 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -158.099 Base-Backbone interact. energy: -1.041 local terms energy: -165.539713 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -566.113065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984210 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -157.228 Base-Backbone interact. energy: 0.742 local terms energy: -169.439988 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -555.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168359 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -165.722 Base-Backbone interact. energy: -1.685 local terms energy: -159.892417 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.117 (S_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: 156 Temperature: 1.200000 Total energy: -540.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636622 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -149.313 Base-Backbone interact. energy: 2.781 local terms energy: -158.819435 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -532.666197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914408 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.964 local terms energy: -149.677581 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -509.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.714110 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.770 local terms energy: -144.415725 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -409.368349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.368349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.994178 (E_RNA) where: Base-Base interactions energy: -290.472 where: short stacking energy: -104.906 Base-Backbone interact. energy: -1.077 local terms energy: -123.444780 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -654.739700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.739700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.110046 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.969 local terms energy: -200.574778 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -639.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.880958 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -184.212 Base-Backbone interact. energy: -2.372 local terms energy: -181.992220 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -613.361642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777498 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -175.360 Base-Backbone interact. energy: -3.074 local terms energy: -185.971643 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.644353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703004 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -163.712 Base-Backbone interact. energy: -2.653 local terms energy: -181.121889 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 3.059 (S_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: 157 Temperature: 1.100000 Total energy: -573.799925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429982 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -149.744 Base-Backbone interact. energy: -1.631 local terms energy: -158.778260 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -558.251699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710659 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -152.073 Base-Backbone interact. energy: 1.172 local terms energy: -165.847545 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 4.459 (S_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: 157 Temperature: 1.200000 Total energy: -547.942283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922898 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.232 local terms energy: -151.519794 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 4.981 (S_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: 157 Temperature: 1.250000 Total energy: -542.130186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386823 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -149.389 Base-Backbone interact. energy: 0.129 local terms energy: -152.299267 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -511.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897436 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -131.432 Base-Backbone interact. energy: -1.213 local terms energy: -162.258405 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -471.476664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.476664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.784509 (E_RNA) where: Base-Base interactions energy: -342.406 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.603 local terms energy: -136.775422 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -645.398588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.398588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.698552 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -175.424 Base-Backbone interact. energy: 0.400 local terms energy: -187.939755 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -638.263495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.263495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.301756 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -184.510 Base-Backbone interact. energy: -0.378 local terms energy: -188.581158 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -617.819170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.819170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.770101 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -170.126 Base-Backbone interact. energy: 0.089 local terms energy: -179.465872 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550330 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -161.821 Base-Backbone interact. energy: 0.257 local terms energy: -169.594210 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -578.755036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534073 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -159.364 Base-Backbone interact. energy: -1.574 local terms energy: -167.957004 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 3.779 (S_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: 158 Temperature: 1.150000 Total energy: -568.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915665 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.802 local terms energy: -162.630085 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 3.982 (S_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: 158 Temperature: 1.200000 Total energy: -550.637436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047309 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -146.518 Base-Backbone interact. energy: -1.189 local terms energy: -158.708458 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -538.099965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664399 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.917 local terms energy: -152.876670 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -511.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295414 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -140.209 Base-Backbone interact. energy: -2.204 local terms energy: -136.654098 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 5.098 (S_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: 158 Temperature: 1.350000 Total energy: -421.580292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.580292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.972787 (E_RNA) where: Base-Base interactions energy: -305.522 where: short stacking energy: -102.960 Base-Backbone interact. energy: -1.904 local terms energy: -122.546151 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -659.326692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.326692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.250861 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.709 local terms energy: -193.791947 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -644.867883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.867883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375045 (E_RNA) where: Base-Base interactions energy: -471.171 where: short stacking energy: -184.327 Base-Backbone interact. energy: -0.800 local terms energy: -174.404285 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -608.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256974 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -165.503 Base-Backbone interact. energy: -1.576 local terms energy: -186.866011 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.423628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840396 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -165.530 Base-Backbone interact. energy: 0.425 local terms energy: -173.016712 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -577.300889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443446 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -160.639 Base-Backbone interact. energy: 1.175 local terms energy: -176.614444 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 3.143 (S_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: 159 Temperature: 1.150000 Total energy: -554.935307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656004 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -154.293 Base-Backbone interact. energy: 0.243 local terms energy: -163.865627 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 5.721 (S_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: 159 Temperature: 1.200000 Total energy: -538.947811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565649 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -150.299 Base-Backbone interact. energy: -2.459 local terms energy: -139.399910 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -533.452424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044705 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -156.887 Base-Backbone interact. energy: -1.089 local terms energy: -156.682750 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -525.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.514130 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -147.143 Base-Backbone interact. energy: -2.215 local terms energy: -147.720246 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.929 (S_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: 159 Temperature: 1.350000 Total energy: -437.701901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.701901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810907 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -117.687 Base-Backbone interact. energy: -1.170 local terms energy: -130.849527 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -660.682005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.682005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.529111 (E_RNA) where: Base-Base interactions energy: -471.903 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.729 local terms energy: -189.896904 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -637.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.859412 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -175.473 Base-Backbone interact. energy: -1.094 local terms energy: -184.940460 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.726983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347270 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -164.078 Base-Backbone interact. energy: -1.722 local terms energy: -191.713586 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -581.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682693 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -167.618 Base-Backbone interact. energy: -1.160 local terms energy: -156.999939 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 1.220 (S_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: 160 Temperature: 1.100000 Total energy: -566.696845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608665 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -151.199 Base-Backbone interact. energy: -2.463 local terms energy: -169.785020 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -550.186268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446522 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.262 local terms energy: -150.841309 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -543.332755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201743 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -147.798 Base-Backbone interact. energy: -1.232 local terms energy: -160.049641 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -535.043782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029452 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -163.586 Base-Backbone interact. energy: 0.067 local terms energy: -148.307027 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -530.959289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.959289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599560 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.443 local terms energy: -149.807959 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -446.968744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.968744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.229730 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -120.738 Base-Backbone interact. energy: 5.019 local terms energy: -144.671913 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -661.544641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.544641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.616249 (E_RNA) where: Base-Base interactions energy: -476.648 where: short stacking energy: -194.483 Base-Backbone interact. energy: -1.028 local terms energy: -185.940371 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -638.274596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.274596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.278045 (E_RNA) where: Base-Base interactions energy: -456.159 where: short stacking energy: -183.422 Base-Backbone interact. energy: -1.081 local terms energy: -184.038918 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -599.063357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453612 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -176.141 Base-Backbone interact. energy: -1.746 local terms energy: -181.988614 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -578.956709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058132 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -151.083 Base-Backbone interact. energy: -1.702 local terms energy: -166.593824 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -587.269309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709096 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -155.297 Base-Backbone interact. energy: 1.334 local terms energy: -172.047663 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -554.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432011 (E_RNA) where: Base-Base interactions energy: -395.041 where: short stacking energy: -155.829 Base-Backbone interact. energy: 1.112 local terms energy: -165.503712 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -510.711369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487361 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -132.063 Base-Backbone interact. energy: 1.837 local terms energy: -146.064731 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -520.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518299 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.569 local terms energy: -156.839965 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -505.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772703 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -132.758 Base-Backbone interact. energy: 5.809 local terms energy: -146.818614 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -427.560133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.560133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.906199 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.756 local terms energy: -108.947240 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -649.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.600951 (E_RNA) where: Base-Base interactions energy: -458.434 where: short stacking energy: -181.435 Base-Backbone interact. energy: 0.157 local terms energy: -192.323999 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -651.970940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.970940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.930830 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.465 local terms energy: -177.894552 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847666 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.539 local terms energy: -164.641064 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -567.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223302 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -153.795 Base-Backbone interact. energy: -1.433 local terms energy: -165.115285 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -578.029144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867050 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -151.465 Base-Backbone interact. energy: -1.256 local terms energy: -169.253431 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -579.338278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361135 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -162.756 Base-Backbone interact. energy: 2.625 local terms energy: -173.093775 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.023 (S_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: 162 Temperature: 1.200000 Total energy: -529.764479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.380303 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -147.749 Base-Backbone interact. energy: 2.947 local terms energy: -146.885468 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -522.297302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.297302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895950 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.865 local terms energy: -133.520285 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -450.603653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.020581 (E_RNA) where: Base-Base interactions energy: -326.582 where: short stacking energy: -119.736 Base-Backbone interact. energy: 1.790 local terms energy: -129.228159 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -508.648188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603427 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.315 local terms energy: -145.545560 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -656.319565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.319565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.087962 (E_RNA) where: Base-Base interactions energy: -475.891 where: short stacking energy: -182.947 Base-Backbone interact. energy: 0.556 local terms energy: -182.753362 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -643.452388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.452388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.834267 (E_RNA) where: Base-Base interactions energy: -459.595 where: short stacking energy: -180.580 Base-Backbone interact. energy: 0.442 local terms energy: -187.681229 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -614.327004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.327004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.891943 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -168.545 Base-Backbone interact. energy: -2.045 local terms energy: -175.107934 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505938 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -152.710 Base-Backbone interact. energy: -1.533 local terms energy: -162.306753 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -558.724267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.301056 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -145.978 Base-Backbone interact. energy: -3.036 local terms energy: -164.121120 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -555.592378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120896 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -143.729 Base-Backbone interact. energy: 1.451 local terms energy: -164.701981 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 3.529 (S_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: 163 Temperature: 1.200000 Total energy: -541.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039296 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -137.631 Base-Backbone interact. energy: -2.706 local terms energy: -149.609050 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -514.858209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.858209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.488650 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -146.774 Base-Backbone interact. energy: 0.512 local terms energy: -147.329242 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -479.181037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.181037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948014 (E_RNA) where: Base-Base interactions energy: -340.880 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.628 local terms energy: -141.439774 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -506.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186712 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.505 local terms energy: -137.885597 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 4.083 (S_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: -652.023712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.023712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.028783 (E_RNA) where: Base-Base interactions energy: -470.709 where: short stacking energy: -184.833 Base-Backbone interact. energy: -1.886 local terms energy: -182.434446 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -644.243803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.243803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.064423 (E_RNA) where: Base-Base interactions energy: -461.294 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.076 local terms energy: -185.694359 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 2.821 (S_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: 164 Temperature: 1.000000 Total energy: -606.209809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604350 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.734 local terms energy: -177.679853 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -606.246794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.919127 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -181.281 Base-Backbone interact. energy: 1.209 local terms energy: -160.869604 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -598.096096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262829 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.722 local terms energy: -169.156792 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -553.692528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117472 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -154.168 Base-Backbone interact. energy: 3.261 local terms energy: -160.068737 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -552.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.185647 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.874 local terms energy: -158.238381 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -524.937816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515122 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.652 local terms energy: -144.446662 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -518.013130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519120 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -133.718 Base-Backbone interact. energy: 1.829 local terms energy: -145.315283 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -435.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.756369 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -117.683 Base-Backbone interact. energy: -1.517 local terms energy: -128.610117 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -651.861272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.861272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.356756 (E_RNA) where: Base-Base interactions energy: -464.271 where: short stacking energy: -180.354 Base-Backbone interact. energy: -2.340 local terms energy: -186.745348 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -638.276278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.276278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.678119 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -174.793 Base-Backbone interact. energy: -1.447 local terms energy: -187.278985 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -635.435543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.435543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.932896 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -180.810 Base-Backbone interact. energy: 0.642 local terms energy: -189.964854 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -602.316134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092236 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -170.174 Base-Backbone interact. energy: -1.211 local terms energy: -160.761810 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274016 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -168.239 Base-Backbone interact. energy: 1.378 local terms energy: -158.130532 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -554.932140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.932140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784577 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -153.406 Base-Backbone interact. energy: -2.123 local terms energy: -168.055098 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 2.852 (S_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: 165 Temperature: 1.200000 Total energy: -546.584073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115355 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -158.224 Base-Backbone interact. energy: -1.128 local terms energy: -153.236964 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -527.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491281 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.890 local terms energy: -154.403943 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -527.412703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248794 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.631 local terms energy: -144.043892 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -407.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.293403 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -103.615 Base-Backbone interact. energy: -1.154 local terms energy: -110.716438 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 4.796 (S_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: -657.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.227200 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -180.060 Base-Backbone interact. energy: -2.610 local terms energy: -199.949981 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 2.639 (S_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: 166 Temperature: 0.950000 Total energy: -643.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.135247 (E_RNA) where: Base-Base interactions energy: -456.302 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.762 local terms energy: -187.071128 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -635.159213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.159213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.848712 (E_RNA) where: Base-Base interactions energy: -461.428 where: short stacking energy: -193.775 Base-Backbone interact. energy: 1.217 local terms energy: -178.637920 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -619.500164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.500164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768433 (E_RNA) where: Base-Base interactions energy: -449.873 where: short stacking energy: -171.165 Base-Backbone interact. energy: 0.471 local terms energy: -170.366507 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -579.188903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984251 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -149.342 Base-Backbone interact. energy: 0.868 local terms energy: -175.359593 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -528.735245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773726 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.046 local terms energy: -167.261948 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 2.038 (S_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: 166 Temperature: 1.200000 Total energy: -525.895970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.028473 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -154.150 Base-Backbone interact. energy: 0.688 local terms energy: -155.510098 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -514.888614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.888614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282292 (E_RNA) where: Base-Base interactions energy: -369.853 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.495 local terms energy: -146.934253 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -438.342475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.342475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.728058 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -117.608 Base-Backbone interact. energy: -1.269 local terms energy: -131.926460 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -480.207768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669289 (E_RNA) where: Base-Base interactions energy: -352.103 where: short stacking energy: -145.836 Base-Backbone interact. energy: 2.429 local terms energy: -137.996114 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 7.462 (S_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: -660.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.892514 (E_RNA) where: Base-Base interactions energy: -465.593 where: short stacking energy: -185.962 Base-Backbone interact. energy: -3.118 local terms energy: -193.181259 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -644.960242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.960242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.917546 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -185.367 Base-Backbone interact. energy: -0.896 local terms energy: -194.301268 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -628.970993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.970993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.145842 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -178.049 Base-Backbone interact. energy: 0.561 local terms energy: -186.380502 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -596.989508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566853 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.881 local terms energy: -176.384788 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -574.508253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682987 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.852 local terms energy: -158.112972 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 1.175 (S_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: 167 Temperature: 1.150000 Total energy: -554.278020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214592 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.465 local terms energy: -152.789102 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 9.937 (S_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: 167 Temperature: 1.200000 Total energy: -529.530119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880780 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.832 local terms energy: -162.063588 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -553.233646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962499 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -155.441 Base-Backbone interact. energy: -1.735 local terms energy: -161.019168 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -427.942314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.008850 (E_RNA) where: Base-Base interactions energy: -298.868 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.904 local terms energy: -136.237013 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -458.443635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.841572 (E_RNA) where: Base-Base interactions energy: -326.206 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.931 local terms energy: -138.704541 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 7.398 (S_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: 168 Temperature: 0.900000 Total energy: -651.343173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.343173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.970993 (E_RNA) where: Base-Base interactions energy: -465.259 where: short stacking energy: -186.302 Base-Backbone interact. energy: 1.836 local terms energy: -190.547548 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -639.382485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.382485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.706627 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.830 local terms energy: -187.192463 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -611.431218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916202 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.843 local terms energy: -185.386916 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573433 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -155.982 Base-Backbone interact. energy: -1.001 local terms energy: -173.735427 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900525 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.226 local terms energy: -182.794122 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -566.951895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639713 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.682 local terms energy: -168.488122 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.928203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788995 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.156 local terms energy: -155.275810 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.157250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.157250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.651423 (E_RNA) where: Base-Base interactions energy: -363.681 where: short stacking energy: -134.751 Base-Backbone interact. energy: 2.519 local terms energy: -145.488841 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -480.104646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449921 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.480 local terms energy: -137.181049 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -434.324153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.324153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.331403 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.991 local terms energy: -130.305315 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 12.007 (S_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: 169 Temperature: 0.900000 Total energy: -641.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.566353 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -179.014 Base-Backbone interact. energy: -2.513 local terms energy: -203.969651 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -645.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.434470 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -189.087 Base-Backbone interact. energy: -0.607 local terms energy: -179.362114 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 2.528 (S_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: 169 Temperature: 1.000000 Total energy: -606.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439738 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -168.042 Base-Backbone interact. energy: -3.187 local terms energy: -170.899508 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -608.668412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535197 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -151.562 Base-Backbone interact. energy: 0.258 local terms energy: -174.794107 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -576.238678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324715 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.607 local terms energy: -163.506754 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -557.491597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795549 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -172.938 Base-Backbone interact. energy: -2.061 local terms energy: -158.945467 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -566.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507182 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -163.092 Base-Backbone interact. energy: -1.121 local terms energy: -155.807448 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.540329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.540329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.005056 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.870 local terms energy: -171.504437 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -510.835883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.835883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434717 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -132.165 Base-Backbone interact. energy: 0.741 local terms energy: -137.768080 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -443.410323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.476081 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.876 local terms energy: -124.948225 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -656.428612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.428612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.724437 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -181.010 Base-Backbone interact. energy: -0.987 local terms energy: -188.663228 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -648.557315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.557315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.679310 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.471 local terms energy: -202.176654 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -604.716633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219528 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.991 local terms energy: -169.135637 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -596.484870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.484870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818936 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -167.637 Base-Backbone interact. energy: -1.862 local terms energy: -164.535819 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -576.615176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966139 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -167.682 Base-Backbone interact. energy: 1.036 local terms energy: -170.900748 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -537.307664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350931 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -144.162 Base-Backbone interact. energy: 2.252 local terms energy: -161.584669 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -541.551810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.551810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744696 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -162.633 Base-Backbone interact. energy: 0.023 local terms energy: -150.831047 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 2.193 (S_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: 170 Temperature: 1.250000 Total energy: -526.832979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.832979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463799 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -139.572 Base-Backbone interact. energy: -1.605 local terms energy: -143.500943 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -518.173522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.173522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161001 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.297 local terms energy: -130.180904 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -420.517819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.517819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759874 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.745 local terms energy: -119.817343 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -678.497700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.235386 (E_RNA) where: Base-Base interactions energy: -486.099 where: short stacking energy: -193.281 Base-Backbone interact. energy: -1.231 local terms energy: -191.905699 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -628.772308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.772308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582094 (E_RNA) where: Base-Base interactions energy: -460.779 where: short stacking energy: -188.148 Base-Backbone interact. energy: 0.498 local terms energy: -170.301449 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -593.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460191 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -160.352 Base-Backbone interact. energy: -1.698 local terms energy: -175.797018 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -568.815776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868316 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.933 local terms energy: -162.208089 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.486463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027244 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.161 local terms energy: -155.496267 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -554.955698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137728 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -160.770 Base-Backbone interact. energy: -1.366 local terms energy: -161.505083 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 2.182 (S_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: 171 Temperature: 1.200000 Total energy: -527.465064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701802 (E_RNA) where: Base-Base interactions energy: -362.091 where: short stacking energy: -146.514 Base-Backbone interact. energy: -1.177 local terms energy: -167.433509 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -533.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086769 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -141.759 Base-Backbone interact. energy: -1.271 local terms energy: -145.104080 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.689 (S_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: 171 Temperature: 1.300000 Total energy: -524.718347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657569 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -134.859 Base-Backbone interact. energy: 0.384 local terms energy: -134.116158 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 1.939 (S_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: 171 Temperature: 1.350000 Total energy: -408.026593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.026593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.440662 (E_RNA) where: Base-Base interactions energy: -282.764 where: short stacking energy: -115.177 Base-Backbone interact. energy: 0.339 local terms energy: -137.015715 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -661.427292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.427292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.688488 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -189.995 Base-Backbone interact. energy: -1.466 local terms energy: -183.600974 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -652.815419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.815419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045760 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -180.988 Base-Backbone interact. energy: -2.855 local terms energy: -185.573928 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.136427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503955 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -160.313 Base-Backbone interact. energy: -1.556 local terms energy: -173.228062 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -581.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064770 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -144.012 Base-Backbone interact. energy: -1.422 local terms energy: -171.157294 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 2.753 (S_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: 172 Temperature: 1.100000 Total energy: -561.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288809 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.933 local terms energy: -153.161574 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 1.232 (S_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: 172 Temperature: 1.150000 Total energy: -554.092071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382145 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -152.210 Base-Backbone interact. energy: -1.614 local terms energy: -151.547129 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -545.210472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668624 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.736 local terms energy: -155.093318 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -508.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462304 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -136.924 Base-Backbone interact. energy: -1.237 local terms energy: -160.802176 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 3.330 (S_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: 172 Temperature: 1.300000 Total energy: -511.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717153 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -128.632 Base-Backbone interact. energy: -1.676 local terms energy: -140.380793 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -420.849095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.849095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105936 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -118.030 Base-Backbone interact. energy: 2.014 local terms energy: -126.519028 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 7.257 (S_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: 173 Temperature: 0.900000 Total energy: -659.667969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.667969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519632 (E_RNA) where: Base-Base interactions energy: -473.347 where: short stacking energy: -193.087 Base-Backbone interact. energy: -0.399 local terms energy: -188.773478 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -657.633418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.633418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.455590 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -171.959 Base-Backbone interact. energy: -1.745 local terms energy: -180.539563 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -593.622112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390318 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.760 local terms energy: -175.331689 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -563.405148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720845 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -174.196 Base-Backbone interact. energy: 0.432 local terms energy: -168.038935 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -576.321900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263217 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.285 local terms energy: -160.136749 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 1.941 (S_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: 173 Temperature: 1.150000 Total energy: -546.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414719 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.472 local terms energy: -171.128264 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -541.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633800 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -142.359 Base-Backbone interact. energy: 4.072 local terms energy: -153.003390 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.915 (S_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: 173 Temperature: 1.250000 Total energy: -527.680108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764692 (E_RNA) where: Base-Base interactions energy: -371.507 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.957 local terms energy: -157.300406 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -518.742263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208645 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.516 local terms energy: -157.663129 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -413.862188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.862188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965931 (E_RNA) where: Base-Base interactions energy: -287.682 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.482 local terms energy: -132.802520 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -654.606935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.606935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.426347 (E_RNA) where: Base-Base interactions energy: -468.147 where: short stacking energy: -191.179 Base-Backbone interact. energy: -1.918 local terms energy: -185.361360 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -653.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.267579 (E_RNA) where: Base-Base interactions energy: -471.115 where: short stacking energy: -186.106 Base-Backbone interact. energy: 2.464 local terms energy: -187.615900 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -589.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533379 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.074 local terms energy: -169.071215 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -566.533121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128558 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.934 local terms energy: -174.325380 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -572.233580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798192 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.923 local terms energy: -162.227926 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 1.565 (S_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: 174 Temperature: 1.150000 Total energy: -536.420850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730651 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -146.365 Base-Backbone interact. energy: 1.801 local terms energy: -157.189917 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.310 (S_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: 174 Temperature: 1.200000 Total energy: -528.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518103 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -147.484 Base-Backbone interact. energy: -1.576 local terms energy: -159.885095 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -533.640901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313714 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -143.225 Base-Backbone interact. energy: 0.302 local terms energy: -146.858765 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -511.987096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947578 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -143.825 Base-Backbone interact. energy: 0.567 local terms energy: -144.594032 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 2.960 (S_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: 174 Temperature: 1.350000 Total energy: -429.011732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.011732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.728723 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -135.186 Base-Backbone interact. energy: -1.871 local terms energy: -123.920550 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -661.444765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.444765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.759896 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -175.661 Base-Backbone interact. energy: -3.073 local terms energy: -178.439558 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -645.534053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.534053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.604692 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -196.457 Base-Backbone interact. energy: -0.905 local terms energy: -179.984319 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -604.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706003 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -163.584 Base-Backbone interact. energy: 0.417 local terms energy: -170.802216 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.830377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698792 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -162.243 Base-Backbone interact. energy: -1.142 local terms energy: -185.043479 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -559.221716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958121 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.124 local terms energy: -168.896122 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.736 (S_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: 175 Temperature: 1.150000 Total energy: -548.728729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081036 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -153.214 Base-Backbone interact. energy: -1.816 local terms energy: -162.297793 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 6.352 (S_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: 175 Temperature: 1.200000 Total energy: -519.322528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781495 (E_RNA) where: Base-Base interactions energy: -372.852 where: short stacking energy: -138.839 Base-Backbone interact. energy: -2.923 local terms energy: -147.007140 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -506.486385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.524136 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -144.553 Base-Backbone interact. energy: -1.248 local terms energy: -150.887542 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -522.041087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.010764 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -147.036 Base-Backbone interact. energy: 5.496 local terms energy: -149.022156 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 3.970 (S_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: 175 Temperature: 1.350000 Total energy: -427.255028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.255028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.695679 (E_RNA) where: Base-Base interactions energy: -294.453 where: short stacking energy: -125.028 Base-Backbone interact. energy: -1.504 local terms energy: -139.738430 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -658.212997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.212997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.579149 (E_RNA) where: Base-Base interactions energy: -465.351 where: short stacking energy: -177.428 Base-Backbone interact. energy: -1.955 local terms energy: -193.273601 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -652.807091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.807091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270223 (E_RNA) where: Base-Base interactions energy: -463.406 where: short stacking energy: -182.253 Base-Backbone interact. energy: -3.060 local terms energy: -187.804282 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.708305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872786 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -163.062 Base-Backbone interact. energy: -1.135 local terms energy: -166.459387 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934043 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -174.578 Base-Backbone interact. energy: -1.143 local terms energy: -171.811171 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -555.738464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257459 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.868 local terms energy: -163.641602 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.809373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.240692 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -169.588 Base-Backbone interact. energy: -3.597 local terms energy: -168.721953 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 1.431 (S_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: 176 Temperature: 1.200000 Total energy: -543.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023903 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.012 local terms energy: -160.602918 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -499.707710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.707710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677994 (E_RNA) where: Base-Base interactions energy: -359.283 where: short stacking energy: -144.714 Base-Backbone interact. energy: 1.617 local terms energy: -145.012348 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -526.112903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.497548 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -136.299 Base-Backbone interact. energy: 1.692 local terms energy: -145.036874 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -421.302019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.302019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.187161 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.135 local terms energy: -111.061478 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: 1.342 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 8.885 (S_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: 177 Temperature: 0.900000 Total energy: -651.678972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.678972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.828785 (E_RNA) where: Base-Base interactions energy: -454.782 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.471 local terms energy: -198.575648 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -646.071739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.752409 (E_RNA) where: Base-Base interactions energy: -467.588 where: short stacking energy: -186.008 Base-Backbone interact. energy: -1.437 local terms energy: -180.727031 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -614.725041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.715491 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.821 local terms energy: -181.058759 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -600.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825992 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.713 local terms energy: -175.948428 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.867 (S_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: 177 Temperature: 1.100000 Total energy: -565.671769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791873 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -167.415 Base-Backbone interact. energy: -1.023 local terms energy: -177.005938 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -566.508543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284344 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.942 local terms energy: -153.144454 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -523.252962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.252962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717637 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -147.888 Base-Backbone interact. energy: -1.021 local terms energy: -162.376288 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -517.729288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.030599 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.685 local terms energy: -163.142856 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -512.711880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.293189 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -156.078 Base-Backbone interact. energy: 3.105 local terms energy: -145.956319 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -447.009197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.009197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417499 (E_RNA) where: Base-Base interactions energy: -315.736 where: short stacking energy: -112.532 Base-Backbone interact. energy: 0.197 local terms energy: -140.878538 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -645.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.993002 (E_RNA) where: Base-Base interactions energy: -462.344 where: short stacking energy: -184.542 Base-Backbone interact. energy: -1.086 local terms energy: -182.562071 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -635.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.964043 (E_RNA) where: Base-Base interactions energy: -456.291 where: short stacking energy: -174.141 Base-Backbone interact. energy: -1.030 local terms energy: -179.643554 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -603.397374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837758 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -158.950 Base-Backbone interact. energy: -2.138 local terms energy: -167.944632 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.011479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480419 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -164.659 Base-Backbone interact. energy: -1.598 local terms energy: -178.318560 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -558.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150633 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.660 local terms energy: -183.302575 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 3.686 (S_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: 178 Temperature: 1.150000 Total energy: -565.829249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857461 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -167.258 Base-Backbone interact. energy: -1.482 local terms energy: -159.931311 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -517.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.189387 (E_RNA) where: Base-Base interactions energy: -355.890 where: short stacking energy: -129.432 Base-Backbone interact. energy: -1.488 local terms energy: -161.811636 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -524.347750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585089 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -143.855 Base-Backbone interact. energy: 0.218 local terms energy: -162.424362 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -457.273822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.273822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130338 (E_RNA) where: Base-Base interactions energy: -326.434 where: short stacking energy: -127.632 Base-Backbone interact. energy: -0.138 local terms energy: -135.558604 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -495.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559950 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.547 local terms energy: -143.180422 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -653.781191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.781191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.523975 (E_RNA) where: Base-Base interactions energy: -477.902 where: short stacking energy: -189.094 Base-Backbone interact. energy: -0.136 local terms energy: -176.485614 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -632.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.070301 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -173.050 Base-Backbone interact. energy: -1.591 local terms energy: -178.979641 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -636.855793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.855793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.900504 (E_RNA) where: Base-Base interactions energy: -451.075 where: short stacking energy: -186.501 Base-Backbone interact. energy: -1.744 local terms energy: -186.080933 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.813845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758841 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -157.519 Base-Backbone interact. energy: -1.550 local terms energy: -170.136140 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.528953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746466 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -165.107 Base-Backbone interact. energy: 0.502 local terms energy: -170.275039 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -570.544018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354244 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.672 local terms energy: -163.465826 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -526.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886108 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.536 local terms energy: -151.774278 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -532.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872198 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -149.802 Base-Backbone interact. energy: 2.309 local terms energy: -157.054326 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -447.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491474 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -138.761 Base-Backbone interact. energy: 0.799 local terms energy: -108.585630 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -487.741922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.741922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890705 (E_RNA) where: Base-Base interactions energy: -354.462 where: short stacking energy: -132.264 Base-Backbone interact. energy: 6.019 local terms energy: -142.447978 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -637.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.351599 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -175.587 Base-Backbone interact. energy: -2.930 local terms energy: -189.058011 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -642.322509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.322509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.032666 (E_RNA) where: Base-Base interactions energy: -450.802 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.935 local terms energy: -191.296013 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -614.510302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916423 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -170.507 Base-Backbone interact. energy: 3.188 local terms energy: -179.951715 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -569.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413597 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.551 local terms energy: -165.559729 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -581.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346580 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.541 local terms energy: -162.540066 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -565.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805156 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.600 local terms energy: -152.738234 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -511.118652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.118652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873488 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.409 local terms energy: -148.845533 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -527.003068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.003068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585134 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.684 local terms energy: -156.415170 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -485.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753834 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.605 local terms energy: -136.242752 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -446.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819907 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -120.280 Base-Backbone interact. energy: 1.491 local terms energy: -122.128732 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -628.602380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.602380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.263554 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -178.816 Base-Backbone interact. energy: -1.641 local terms energy: -181.343071 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -645.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.212263 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -180.038 Base-Backbone interact. energy: 1.958 local terms energy: -187.511750 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -632.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642085 (E_RNA) where: Base-Base interactions energy: -454.968 where: short stacking energy: -184.304 Base-Backbone interact. energy: -0.876 local terms energy: -178.798830 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -594.574421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770754 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -163.905 Base-Backbone interact. energy: 0.548 local terms energy: -175.696209 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -603.523050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190473 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -169.925 Base-Backbone interact. energy: 0.575 local terms energy: -165.249749 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 4.667 (S_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: 181 Temperature: 1.150000 Total energy: -555.889582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762317 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.535 local terms energy: -158.596644 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.873 (S_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: -513.331999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867524 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -149.043 Base-Backbone interact. energy: 3.166 local terms energy: -152.734810 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -545.375390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232536 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -152.335 Base-Backbone interact. energy: 0.628 local terms energy: -169.186620 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -521.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129493 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.975 local terms energy: -148.249622 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -448.007055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.007055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818471 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -122.495 Base-Backbone interact. energy: -1.053 local terms energy: -129.965883 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -630.699323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.699323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.766164 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.565 local terms energy: -193.559806 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -639.615516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.105646 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.370 local terms energy: -193.996196 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -633.732535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.732535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587902 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -176.034 Base-Backbone interact. energy: -2.729 local terms energy: -183.437606 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -605.752919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382413 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -170.330 Base-Backbone interact. energy: 0.386 local terms energy: -170.529013 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -605.763301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135161 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -160.684 Base-Backbone interact. energy: 0.119 local terms energy: -170.019671 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -554.516893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.516893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478072 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.406 local terms energy: -172.579895 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -515.187166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493121 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.691 local terms energy: -168.567037 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -506.590466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.355527 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -132.481 Base-Backbone interact. energy: 1.738 local terms energy: -153.925077 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -508.869291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.914515 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.968 local terms energy: -154.428533 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -458.957505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.683970 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.101 local terms energy: -131.180184 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -641.025393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.025393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.698675 (E_RNA) where: Base-Base interactions energy: -456.875 where: short stacking energy: -174.333 Base-Backbone interact. energy: -3.140 local terms energy: -181.683056 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -647.386619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.386619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.680098 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -183.066 Base-Backbone interact. energy: 0.789 local terms energy: -180.629517 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -618.053731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.580604 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.171 local terms energy: -176.426365 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.156576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929358 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -160.252 Base-Backbone interact. energy: -1.343 local terms energy: -159.985540 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -573.564837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404539 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.439 local terms energy: -172.836519 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 3.840 (S_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: 183 Temperature: 1.150000 Total energy: -556.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737507 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.450 local terms energy: -160.167483 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -525.420985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135742 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -146.039 Base-Backbone interact. energy: -1.603 local terms energy: -150.341330 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -519.820299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.820299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.040820 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -142.529 Base-Backbone interact. energy: 1.651 local terms energy: -158.151340 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 4.221 (S_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: 183 Temperature: 1.300000 Total energy: -494.642211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771800 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -125.912 Base-Backbone interact. energy: 0.775 local terms energy: -138.991320 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -423.526768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.526768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633780 (E_RNA) where: Base-Base interactions energy: -318.068 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.172 local terms energy: -113.393963 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -655.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.558574 (E_RNA) where: Base-Base interactions energy: -455.410 where: short stacking energy: -169.881 Base-Backbone interact. energy: -2.304 local terms energy: -197.843745 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -623.004117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.691007 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -169.871 Base-Backbone interact. energy: -1.046 local terms energy: -177.561277 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -606.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832698 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -161.280 Base-Backbone interact. energy: -2.040 local terms energy: -180.723520 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -600.786829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038730 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.453 local terms energy: -176.447906 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -571.298226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670879 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.502 local terms energy: -159.804542 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -559.152482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.271508 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -146.521 Base-Backbone interact. energy: -1.065 local terms energy: -156.093305 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -529.796458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487494 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -142.601 Base-Backbone interact. energy: -1.428 local terms energy: -156.465073 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -525.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291038 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.064 local terms energy: -164.580752 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 4.999 (S_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: 184 Temperature: 1.300000 Total energy: -493.517186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353920 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -115.518 Base-Backbone interact. energy: 0.422 local terms energy: -151.510908 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -444.359059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.359059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.022636 (E_RNA) where: Base-Base interactions energy: -325.636 where: short stacking energy: -129.262 Base-Backbone interact. energy: 1.979 local terms energy: -127.365081 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -653.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.026155 (E_RNA) where: Base-Base interactions energy: -470.168 where: short stacking energy: -188.421 Base-Backbone interact. energy: 0.854 local terms energy: -184.712535 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -648.743401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.743401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638939 (E_RNA) where: Base-Base interactions energy: -468.306 where: short stacking energy: -174.530 Base-Backbone interact. energy: -1.871 local terms energy: -179.461916 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.611093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178639 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -166.500 Base-Backbone interact. energy: -1.938 local terms energy: -183.389081 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -616.802855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.802855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.634388 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.690 local terms energy: -173.954212 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -584.047466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784079 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.945 local terms energy: -180.127669 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -541.120795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467182 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -147.366 Base-Backbone interact. energy: 0.403 local terms energy: -165.734236 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 1.346 (S_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: 185 Temperature: 1.200000 Total energy: -551.759190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487310 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -159.395 Base-Backbone interact. energy: 0.807 local terms energy: -154.079739 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -516.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764717 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -142.625 Base-Backbone interact. energy: -1.952 local terms energy: -151.005684 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 4.095 (S_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: 185 Temperature: 1.300000 Total energy: -490.722557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.000269 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -128.997 Base-Backbone interact. energy: 0.396 local terms energy: -135.759442 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -442.867112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.676304 (E_RNA) where: Base-Base interactions energy: -325.682 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.406 local terms energy: -120.588505 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -652.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.112836 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -171.469 Base-Backbone interact. energy: -1.300 local terms energy: -190.718195 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -646.210019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.210019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.560754 (E_RNA) where: Base-Base interactions energy: -460.261 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.373 local terms energy: -185.926188 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -617.639343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.639343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.655613 (E_RNA) where: Base-Base interactions energy: -455.921 where: short stacking energy: -169.849 Base-Backbone interact. energy: 1.090 local terms energy: -163.825094 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -571.602165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012263 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -163.047 Base-Backbone interact. energy: -1.237 local terms energy: -170.652936 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -562.566715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585143 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.361 local terms energy: -161.741043 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -563.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760743 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -138.874 Base-Backbone interact. energy: -1.376 local terms energy: -172.551487 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 1.858 (S_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: 186 Temperature: 1.200000 Total energy: -524.085094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993312 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -150.743 Base-Backbone interact. energy: 3.588 local terms energy: -154.406133 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.908 (S_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: 186 Temperature: 1.250000 Total energy: -510.492675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.125563 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.539 local terms energy: -140.410095 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -506.895034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190579 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -144.240 Base-Backbone interact. energy: -1.561 local terms energy: -154.148739 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -434.189268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.189268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.145435 (E_RNA) where: Base-Base interactions energy: -322.304 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.852 local terms energy: -114.989237 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -652.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407164 (E_RNA) where: Base-Base interactions energy: -467.769 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.434 local terms energy: -184.203543 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -640.277951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.277951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.763265 (E_RNA) where: Base-Base interactions energy: -465.283 where: short stacking energy: -178.641 Base-Backbone interact. energy: -1.687 local terms energy: -173.792687 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -650.081417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.081417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.625797 (E_RNA) where: Base-Base interactions energy: -471.825 where: short stacking energy: -192.606 Base-Backbone interact. energy: -2.415 local terms energy: -176.386109 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -582.908622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933199 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.704 local terms energy: -165.646711 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -557.546446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729999 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -159.317 Base-Backbone interact. energy: 1.552 local terms energy: -159.564930 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -545.597327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826179 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -150.952 Base-Backbone interact. energy: 1.243 local terms energy: -163.614047 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -532.531553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849182 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -152.852 Base-Backbone interact. energy: 2.616 local terms energy: -153.333249 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 3.318 (S_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: 187 Temperature: 1.250000 Total energy: -516.283611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.928574 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.668 local terms energy: -150.073785 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 3.645 (S_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: 187 Temperature: 1.300000 Total energy: -503.052861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.052861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389838 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -136.301 Base-Backbone interact. energy: 2.499 local terms energy: -145.716868 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -435.982530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.982530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.883785 (E_RNA) where: Base-Base interactions energy: -321.385 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.518 local terms energy: -124.980954 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -661.206665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.206665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.522018 (E_RNA) where: Base-Base interactions energy: -477.538 where: short stacking energy: -180.762 Base-Backbone interact. energy: 0.951 local terms energy: -184.934591 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -638.299656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.720668 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -175.507 Base-Backbone interact. energy: -1.064 local terms energy: -181.949492 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -644.808153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.475380 (E_RNA) where: Base-Base interactions energy: -459.432 where: short stacking energy: -187.873 Base-Backbone interact. energy: -2.073 local terms energy: -183.970030 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.572308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218721 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -186.760 Base-Backbone interact. energy: -1.177 local terms energy: -167.192771 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -591.128591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301424 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -176.291 Base-Backbone interact. energy: 0.542 local terms energy: -179.341110 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -564.419909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482013 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.051 local terms energy: -166.157810 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -535.951035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359913 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -145.171 Base-Backbone interact. energy: -1.296 local terms energy: -157.884314 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -516.019765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993721 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.733 local terms energy: -140.914899 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.974 (S_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: 188 Temperature: 1.300000 Total energy: -484.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128685 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -126.662 Base-Backbone interact. energy: 1.227 local terms energy: -148.553319 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -404.101855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.632588 (E_RNA) where: Base-Base interactions energy: -286.515 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.626 local terms energy: -130.491841 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -663.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.786758 (E_RNA) where: Base-Base interactions energy: -472.854 where: short stacking energy: -181.163 Base-Backbone interact. energy: -1.296 local terms energy: -189.637146 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -650.929384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.929384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.195361 (E_RNA) where: Base-Base interactions energy: -464.447 where: short stacking energy: -190.164 Base-Backbone interact. energy: -1.303 local terms energy: -186.445722 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -629.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475584 (E_RNA) where: Base-Base interactions energy: -451.757 where: short stacking energy: -168.565 Base-Backbone interact. energy: -1.210 local terms energy: -176.508069 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -599.136433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736374 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.846 local terms energy: -172.882302 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -560.274996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199661 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -167.628 Base-Backbone interact. energy: -1.027 local terms energy: -157.412973 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -546.502532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.502532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039531 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.585 local terms energy: -165.128679 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -534.684859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855713 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -155.432 Base-Backbone interact. energy: -1.640 local terms energy: -149.352108 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -563.686679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195000 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.552 local terms energy: -164.579845 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -504.434179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.250237 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.241 local terms energy: -134.159954 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -451.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.383473 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.441 local terms energy: -131.146888 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -660.518228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.518228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.145196 (E_RNA) where: Base-Base interactions energy: -469.756 where: short stacking energy: -190.198 Base-Backbone interact. energy: -2.599 local terms energy: -188.790294 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -646.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.643592 (E_RNA) where: Base-Base interactions energy: -462.329 where: short stacking energy: -170.880 Base-Backbone interact. energy: -1.531 local terms energy: -183.783748 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -628.871778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.871778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.655096 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -172.654 Base-Backbone interact. energy: 0.199 local terms energy: -181.289898 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -599.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891267 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -163.537 Base-Backbone interact. energy: -1.661 local terms energy: -191.152359 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -566.903722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405541 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -152.396 Base-Backbone interact. energy: -1.483 local terms energy: -171.508793 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.161771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786882 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -144.506 Base-Backbone interact. energy: 1.111 local terms energy: -161.138163 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 4.625 (S_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: 190 Temperature: 1.200000 Total energy: -538.278003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427766 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -157.302 Base-Backbone interact. energy: -1.629 local terms energy: -137.345706 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -544.660325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151726 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.922 local terms energy: -152.334006 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -509.018647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135026 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -153.953 Base-Backbone interact. energy: 0.209 local terms energy: -138.379445 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -410.755737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.550632 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.640 local terms energy: -123.609103 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -653.770211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.770211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.256731 (E_RNA) where: Base-Base interactions energy: -471.342 where: short stacking energy: -193.053 Base-Backbone interact. energy: -3.569 local terms energy: -179.345707 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -639.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.658654 (E_RNA) where: Base-Base interactions energy: -470.327 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.410 local terms energy: -169.921861 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -628.054711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.054711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737445 (E_RNA) where: Base-Base interactions energy: -461.629 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.208 local terms energy: -166.900815 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -579.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192069 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -173.925 Base-Backbone interact. energy: -2.224 local terms energy: -161.507248 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -584.402110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923968 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -161.261 Base-Backbone interact. energy: -2.328 local terms energy: -172.980509 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -586.229797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834944 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -162.688 Base-Backbone interact. energy: -2.701 local terms energy: -167.802537 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223940 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -140.380 Base-Backbone interact. energy: 0.812 local terms energy: -156.941268 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -519.019226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661867 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -154.460 Base-Backbone interact. energy: -1.348 local terms energy: -141.939109 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -529.251993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.563385 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -137.134 Base-Backbone interact. energy: -1.370 local terms energy: -152.738151 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 4.311 (S_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: 191 Temperature: 1.350000 Total energy: -410.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.664947 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -103.294 Base-Backbone interact. energy: 0.729 local terms energy: -134.745759 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -648.068786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880998 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -187.105 Base-Backbone interact. energy: 2.089 local terms energy: -179.628723 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -650.781503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.781503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.026227 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -199.008 Base-Backbone interact. energy: -1.260 local terms energy: -180.665549 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -627.975708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.975708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.512254 (E_RNA) where: Base-Base interactions energy: -455.208 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.360 local terms energy: -172.943663 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -572.755546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758310 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -176.591 Base-Backbone interact. energy: -1.046 local terms energy: -160.831575 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.020826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676145 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -169.017 Base-Backbone interact. energy: 0.317 local terms energy: -159.771245 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -555.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.510134 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.747 local terms energy: -157.280464 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 1.678 (S_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: 192 Temperature: 1.200000 Total energy: -531.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710716 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.490 local terms energy: -151.905623 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -531.759759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044105 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.925 local terms energy: -163.670401 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.996058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.361324 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.093 local terms energy: -144.710196 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 5.365 (S_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: 192 Temperature: 1.350000 Total energy: -450.096182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.001035 (E_RNA) where: Base-Base interactions energy: -326.014 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.863 local terms energy: -133.124844 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -647.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.145685 (E_RNA) where: Base-Base interactions energy: -466.983 where: short stacking energy: -174.937 Base-Backbone interact. energy: -1.867 local terms energy: -179.295344 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -635.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.175457 (E_RNA) where: Base-Base interactions energy: -459.088 where: short stacking energy: -190.180 Base-Backbone interact. energy: 0.566 local terms energy: -177.654158 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -615.768770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.768770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.308619 (E_RNA) where: Base-Base interactions energy: -459.190 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.148 local terms energy: -156.970652 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -600.936254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293446 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.989 local terms energy: -174.102126 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -548.481392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989980 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.925 local terms energy: -151.509814 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -573.203618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590092 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.844 local terms energy: -161.451208 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -533.153134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161823 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.905 local terms energy: -155.644072 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -528.771053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146082 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -140.909 Base-Backbone interact. energy: -3.245 local terms energy: -145.959528 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -496.753857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872844 (E_RNA) where: Base-Base interactions energy: -348.392 where: short stacking energy: -127.149 Base-Backbone interact. energy: 1.261 local terms energy: -155.742374 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 6.119 (S_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: 193 Temperature: 1.350000 Total energy: -448.228302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.228302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876244 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.660 local terms energy: -141.259762 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -657.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.847190 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -181.803 Base-Backbone interact. energy: -0.539 local terms energy: -187.240307 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -659.113498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.113498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.733361 (E_RNA) where: Base-Base interactions energy: -475.812 where: short stacking energy: -179.029 Base-Backbone interact. energy: -1.887 local terms energy: -182.033883 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -623.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.620643 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -168.332 Base-Backbone interact. energy: -1.683 local terms energy: -176.060919 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -604.804907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891811 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -169.320 Base-Backbone interact. energy: -2.568 local terms energy: -173.840709 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806622 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -165.187 Base-Backbone interact. energy: 2.313 local terms energy: -162.675222 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -535.591954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907560 (E_RNA) where: Base-Base interactions energy: -385.843 where: short stacking energy: -153.198 Base-Backbone interact. energy: 2.009 local terms energy: -157.073518 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -544.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940420 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -153.680 Base-Backbone interact. energy: 3.883 local terms energy: -159.658002 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -529.548719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107084 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.821 local terms energy: -146.804198 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -513.659627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826434 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.808 local terms energy: -146.358107 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -459.682679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.682679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028954 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.079 local terms energy: -131.927023 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -652.209859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.209859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.579075 (E_RNA) where: Base-Base interactions energy: -461.700 where: short stacking energy: -167.523 Base-Backbone interact. energy: -2.491 local terms energy: -188.387379 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -652.531415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.531415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.222216 (E_RNA) where: Base-Base interactions energy: -464.213 where: short stacking energy: -185.563 Base-Backbone interact. energy: -2.379 local terms energy: -186.630172 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -608.684080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275075 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -171.775 Base-Backbone interact. energy: -1.476 local terms energy: -158.748467 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -605.334551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604215 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -168.760 Base-Backbone interact. energy: 0.111 local terms energy: -165.156903 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.467440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457813 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -161.337 Base-Backbone interact. energy: -1.049 local terms energy: -167.023028 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.133474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.133474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964727 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -152.327 Base-Backbone interact. energy: -1.993 local terms energy: -163.103510 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -516.128562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.014422 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.674 local terms energy: -142.275574 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -517.680830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.680830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158349 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -141.224 Base-Backbone interact. energy: 1.779 local terms energy: -145.734654 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 1.478 (S_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: 195 Temperature: 1.300000 Total energy: -531.076532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.076532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613161 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.308 local terms energy: -148.503644 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -462.397041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.647683 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.537 local terms energy: -139.058578 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -644.297446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.297446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965167 (E_RNA) where: Base-Base interactions energy: -469.861 where: short stacking energy: -181.565 Base-Backbone interact. energy: -1.252 local terms energy: -173.852380 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -649.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789940 (E_RNA) where: Base-Base interactions energy: -458.969 where: short stacking energy: -177.090 Base-Backbone interact. energy: -1.406 local terms energy: -190.415178 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -627.323747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.323747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.172508 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -176.159 Base-Backbone interact. energy: -1.444 local terms energy: -178.755204 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -583.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252647 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -163.889 Base-Backbone interact. energy: 1.178 local terms energy: -168.775191 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -595.832128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114715 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.504 local terms energy: -172.983829 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -571.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910492 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -160.450 Base-Backbone interact. energy: -1.551 local terms energy: -164.392765 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -511.467625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833583 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.630 local terms energy: -158.164595 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -510.335959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.935832 (E_RNA) where: Base-Base interactions energy: -363.825 where: short stacking energy: -142.017 Base-Backbone interact. energy: -1.891 local terms energy: -148.219198 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -499.543412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.543412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766001 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.721 local terms energy: -143.718938 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 7.223 (S_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: 196 Temperature: 1.350000 Total energy: -486.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033753 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.829 local terms energy: -135.235281 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -649.402852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.402852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.796781 (E_RNA) where: Base-Base interactions energy: -474.239 where: short stacking energy: -184.656 Base-Backbone interact. energy: 1.824 local terms energy: -177.381775 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -641.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.435980 (E_RNA) where: Base-Base interactions energy: -455.135 where: short stacking energy: -184.498 Base-Backbone interact. energy: -1.753 local terms energy: -185.548108 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -636.190544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.190544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.699821 (E_RNA) where: Base-Base interactions energy: -465.039 where: short stacking energy: -168.722 Base-Backbone interact. energy: 3.278 local terms energy: -174.938759 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -602.563173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.563173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.089174 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -162.259 Base-Backbone interact. energy: 1.895 local terms energy: -178.938718 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -560.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471146 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.604 local terms energy: -167.858431 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 1.601 (S_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: 197 Temperature: 1.150000 Total energy: -538.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018446 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.623 local terms energy: -151.686083 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -545.418848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.418848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701644 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -141.564 Base-Backbone interact. energy: 7.657 local terms energy: -155.176956 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -510.307910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144420 (E_RNA) where: Base-Base interactions energy: -358.651 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.751 local terms energy: -151.741786 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -495.915360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.915360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411961 (E_RNA) where: Base-Base interactions energy: -345.786 where: short stacking energy: -126.632 Base-Backbone interact. energy: -1.070 local terms energy: -150.556293 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -488.881282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.881282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442236 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -130.620 Base-Backbone interact. energy: 0.312 local terms energy: -128.089685 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -659.618202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.618202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.397139 (E_RNA) where: Base-Base interactions energy: -472.508 where: short stacking energy: -184.526 Base-Backbone interact. energy: -1.465 local terms energy: -187.424653 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -647.708577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.708577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.688011 (E_RNA) where: Base-Base interactions energy: -455.797 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.313 local terms energy: -192.578704 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -644.969080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.969080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.638474 (E_RNA) where: Base-Base interactions energy: -459.834 where: short stacking energy: -177.528 Base-Backbone interact. energy: -1.492 local terms energy: -184.312047 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -616.495600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.495600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.308532 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.956 local terms energy: -171.403049 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -568.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214507 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.463 local terms energy: -166.300915 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -544.055235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586272 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -162.327 Base-Backbone interact. energy: 0.656 local terms energy: -158.695154 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 6.531 (S_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: 198 Temperature: 1.200000 Total energy: -543.746819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.746819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880176 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -142.965 Base-Backbone interact. energy: -1.530 local terms energy: -174.016395 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -528.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834115 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.460 local terms energy: -149.183432 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -498.815310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.815310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438110 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -135.775 Base-Backbone interact. energy: 1.027 local terms energy: -146.223710 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -512.758433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.758433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788446 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -140.268 Base-Backbone interact. energy: -0.907 local terms energy: -132.385722 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -657.808949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.135160 (E_RNA) where: Base-Base interactions energy: -466.341 where: short stacking energy: -195.926 Base-Backbone interact. energy: -2.169 local terms energy: -193.625236 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -654.752783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.867546 (E_RNA) where: Base-Base interactions energy: -473.115 where: short stacking energy: -183.158 Base-Backbone interact. energy: -1.883 local terms energy: -180.869056 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -626.461516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.461516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.175077 (E_RNA) where: Base-Base interactions energy: -453.656 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.086 local terms energy: -173.433491 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -606.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629240 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.998 local terms energy: -167.004234 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -568.352381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154465 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.904 local terms energy: -161.435184 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 1.802 (S_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: 199 Temperature: 1.150000 Total energy: -547.651229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693857 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -142.701 Base-Backbone interact. energy: -2.409 local terms energy: -171.009569 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -537.829315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910609 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -148.967 Base-Backbone interact. energy: -1.823 local terms energy: -147.991052 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -533.778608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258577 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -154.959 Base-Backbone interact. energy: 0.873 local terms energy: -158.195824 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -509.414985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.414985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421889 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.841 local terms energy: -149.013699 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -503.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701194 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -134.906 Base-Backbone interact. energy: 1.158 local terms energy: -128.081334 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -666.215258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.215258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.450878 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -194.276 Base-Backbone interact. energy: -1.258 local terms energy: -192.008355 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -641.207491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.207491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522892 (E_RNA) where: Base-Base interactions energy: -468.080 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.277 local terms energy: -173.165880 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -635.849555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.302481 (E_RNA) where: Base-Base interactions energy: -468.743 where: short stacking energy: -178.560 Base-Backbone interact. energy: -1.775 local terms energy: -165.784104 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -597.105182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594482 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.187 local terms energy: -175.356172 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -532.625859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526191 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.648 local terms energy: -172.123812 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -540.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893608 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.881 local terms energy: -158.000719 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.998 (S_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: 200 Temperature: 1.200000 Total energy: -542.455341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217094 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -145.363 Base-Backbone interact. energy: -1.049 local terms energy: -157.701873 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -517.066601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.797241 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -136.762 Base-Backbone interact. energy: 1.239 local terms energy: -152.620729 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -513.285615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540061 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.731 local terms energy: -137.339215 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -486.958663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213403 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -133.896 Base-Backbone interact. energy: -2.104 local terms energy: -136.909141 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -659.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.002814 (E_RNA) where: Base-Base interactions energy: -469.112 where: short stacking energy: -187.415 Base-Backbone interact. energy: -1.384 local terms energy: -191.506463 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -636.492686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.492686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.690776 (E_RNA) where: Base-Base interactions energy: -463.686 where: short stacking energy: -166.143 Base-Backbone interact. energy: 1.552 local terms energy: -174.556687 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -608.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411361 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -162.618 Base-Backbone interact. energy: -1.318 local terms energy: -173.095630 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -608.049805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.049805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304433 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -165.881 Base-Backbone interact. energy: -2.006 local terms energy: -161.197961 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -546.757182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457373 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -167.869 Base-Backbone interact. energy: 2.752 local terms energy: -146.163057 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -546.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.708926 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.142 local terms energy: -162.067094 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -536.447093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999504 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.719 local terms energy: -147.229245 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -526.904752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416144 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -148.055 Base-Backbone interact. energy: 0.458 local terms energy: -150.969797 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -505.719295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.952177 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.492 local terms energy: -136.629044 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -469.389752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.389752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.981611 (E_RNA) where: Base-Base interactions energy: -339.782 where: short stacking energy: -133.538 Base-Backbone interact. energy: 2.002 local terms energy: -139.201202 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -657.175158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.383754 (E_RNA) where: Base-Base interactions energy: -466.346 where: short stacking energy: -180.188 Base-Backbone interact. energy: -1.022 local terms energy: -194.015866 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -627.876063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.876063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485302 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.763 local terms energy: -188.692944 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -629.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023870 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -166.232 Base-Backbone interact. energy: -1.225 local terms energy: -181.126482 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -599.942021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417550 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.922 local terms energy: -184.174635 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -566.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690519 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.696 local terms energy: -153.215789 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -550.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901805 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -161.085 Base-Backbone interact. energy: 0.945 local terms energy: -158.689700 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 4.692 (S_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: 202 Temperature: 1.200000 Total energy: -540.629111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871794 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -163.516 Base-Backbone interact. energy: 0.869 local terms energy: -149.391473 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -535.518982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590018 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -142.227 Base-Backbone interact. energy: 5.637 local terms energy: -159.536275 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -536.003091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048750 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -152.879 Base-Backbone interact. energy: -1.171 local terms energy: -144.954270 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. 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: -494.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441984 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -138.890 Base-Backbone interact. energy: -1.566 local terms energy: -151.615434 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -648.015209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.193032 (E_RNA) where: Base-Base interactions energy: -465.172 where: short stacking energy: -186.990 Base-Backbone interact. energy: -2.009 local terms energy: -181.011741 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -637.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.141991 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -182.676 Base-Backbone interact. energy: -1.901 local terms energy: -180.638224 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -629.868487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.868487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.541719 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -162.493 Base-Backbone interact. energy: -1.850 local terms energy: -181.510710 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -579.442088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606829 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -163.194 Base-Backbone interact. energy: 1.277 local terms energy: -167.790566 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.007312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185758 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -150.665 Base-Backbone interact. energy: -1.534 local terms energy: -166.017205 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -548.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132739 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -161.108 Base-Backbone interact. energy: 0.047 local terms energy: -161.368446 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 2.528 (S_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: 203 Temperature: 1.200000 Total energy: -544.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201778 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.576 local terms energy: -156.943022 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -542.830510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315981 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -135.037 Base-Backbone interact. energy: 1.290 local terms energy: -165.069256 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -511.865139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072153 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.190 local terms energy: -140.070280 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -492.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967110 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.557 local terms energy: -150.617359 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 2.546 (S_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: 204 Temperature: 0.900000 Total energy: -658.492448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.492448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.604026 (E_RNA) where: Base-Base interactions energy: -476.109 where: short stacking energy: -182.141 Base-Backbone interact. energy: 1.791 local terms energy: -184.286030 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -649.570234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.570234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.632924 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -180.189 Base-Backbone interact. energy: 0.140 local terms energy: -184.573658 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -630.616881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.616881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.717119 (E_RNA) where: Base-Base interactions energy: -456.322 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.799 local terms energy: -174.596076 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.946860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295928 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -159.233 Base-Backbone interact. energy: 0.101 local terms energy: -172.456458 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -567.746002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182372 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -158.426 Base-Backbone interact. energy: -2.067 local terms energy: -154.978991 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -543.185438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644666 (E_RNA) where: Base-Base interactions energy: -389.047 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.623 local terms energy: -156.974547 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 3.459 (S_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: 204 Temperature: 1.200000 Total energy: -526.027240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069075 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.104 local terms energy: -148.204030 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -512.904571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561036 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -144.808 Base-Backbone interact. energy: 5.809 local terms energy: -148.327090 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -520.349581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.349581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897162 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -153.412 Base-Backbone interact. energy: -1.119 local terms energy: -142.790243 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -479.787583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.618426 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -128.509 Base-Backbone interact. energy: 0.373 local terms energy: -139.168025 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 5.831 (S_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: 205 Temperature: 0.900000 Total energy: -657.245309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.245309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.264088 (E_RNA) where: Base-Base interactions energy: -470.766 where: short stacking energy: -181.620 Base-Backbone interact. energy: 4.310 local terms energy: -191.807870 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -640.795615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.462796 (E_RNA) where: Base-Base interactions energy: -461.323 where: short stacking energy: -176.052 Base-Backbone interact. energy: -1.333 local terms energy: -178.807172 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -626.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253942 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.579 local terms energy: -176.639502 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -603.003460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353688 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -171.909 Base-Backbone interact. energy: 0.606 local terms energy: -175.218281 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.345693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025167 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -166.562 Base-Backbone interact. energy: 1.996 local terms energy: -164.421594 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 1.679 (S_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: 205 Temperature: 1.150000 Total energy: -533.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816297 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -144.274 Base-Backbone interact. energy: -1.408 local terms energy: -169.225249 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -525.896399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.896399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596501 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -156.980 Base-Backbone interact. energy: -1.034 local terms energy: -140.040567 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -526.160466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.160466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381664 (E_RNA) where: Base-Base interactions energy: -384.444 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.697 local terms energy: -145.240348 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -543.310220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126443 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -144.469 Base-Backbone interact. energy: 2.285 local terms energy: -133.188698 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -478.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249994 (E_RNA) where: Base-Base interactions energy: -351.536 where: short stacking energy: -131.143 Base-Backbone interact. energy: 0.567 local terms energy: -133.280716 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -663.542358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.542358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.817710 (E_RNA) where: Base-Base interactions energy: -478.812 where: short stacking energy: -182.924 Base-Backbone interact. energy: 4.773 local terms energy: -189.778888 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -640.125727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.125727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.627944 (E_RNA) where: Base-Base interactions energy: -458.312 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.477 local terms energy: -183.839399 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 2.502 (S_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: 206 Temperature: 1.000000 Total energy: -628.848378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.848378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.479054 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.243 local terms energy: -189.881472 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. 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: -594.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436534 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.593 local terms energy: -145.616552 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -572.569364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333010 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.579 local terms energy: -159.605701 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -560.783059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361035 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -154.912 Base-Backbone interact. energy: 0.316 local terms energy: -161.896739 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -536.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784604 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -143.121 Base-Backbone interact. energy: -2.191 local terms energy: -157.765589 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -516.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843014 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.919 local terms energy: -144.749444 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -517.183936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407530 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -144.578 Base-Backbone interact. energy: -1.281 local terms energy: -136.112429 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. 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: -499.936630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.245342 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.599 local terms energy: -145.840835 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 2.309 (S_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: 207 Temperature: 0.900000 Total energy: -662.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.395833 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -183.938 Base-Backbone interact. energy: -1.154 local terms energy: -196.935018 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -637.231418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.231418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.605698 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.294 local terms energy: -179.707989 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -621.702521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.702521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.859945 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.513 local terms energy: -186.126225 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -576.885105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879047 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -161.033 Base-Backbone interact. energy: 0.171 local terms energy: -153.495075 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -574.599716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256737 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.615 local terms energy: -170.597238 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -555.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406365 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -157.750 Base-Backbone interact. energy: -1.002 local terms energy: -160.727868 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 6.251 (S_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: 207 Temperature: 1.200000 Total energy: -544.686003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164748 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.292 local terms energy: -155.156698 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -509.398839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.398839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.291826 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.687 local terms energy: -135.941506 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -503.911776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.911776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953074 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -140.693 Base-Backbone interact. energy: 2.653 local terms energy: -151.144042 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. 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: -490.705711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.624030 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -147.729 Base-Backbone interact. energy: 0.886 local terms energy: -146.319098 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -649.692530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.692530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.961980 (E_RNA) where: Base-Base interactions energy: -465.559 where: short stacking energy: -180.744 Base-Backbone interact. energy: 0.739 local terms energy: -185.142825 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -641.968212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.968212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.284071 (E_RNA) where: Base-Base interactions energy: -474.559 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.230 local terms energy: -167.494562 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -631.203941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.203941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.737865 (E_RNA) where: Base-Base interactions energy: -452.263 where: short stacking energy: -179.854 Base-Backbone interact. energy: -1.759 local terms energy: -177.716049 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.637432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331125 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -153.713 Base-Backbone interact. energy: -1.075 local terms energy: -160.897191 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -569.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665019 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -163.343 Base-Backbone interact. energy: 0.064 local terms energy: -155.256344 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -563.710459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855762 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.470 local terms energy: -180.469448 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 5.145 (S_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: 208 Temperature: 1.200000 Total energy: -547.875420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395439 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -153.841 Base-Backbone interact. energy: 1.764 local terms energy: -160.556255 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -505.700873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.960529 (E_RNA) where: Base-Base interactions energy: -364.971 where: short stacking energy: -141.734 Base-Backbone interact. energy: 0.038 local terms energy: -145.026914 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -513.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803615 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.503 local terms energy: -142.350910 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 2.521 (S_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: 208 Temperature: 1.350000 Total energy: -498.891430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.891430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980530 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.544 local terms energy: -147.691888 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -651.985917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.386307 (E_RNA) where: Base-Base interactions energy: -477.725 where: short stacking energy: -178.720 Base-Backbone interact. energy: -1.114 local terms energy: -174.547930 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -636.306622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.306622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.543379 (E_RNA) where: Base-Base interactions energy: -454.411 where: short stacking energy: -183.438 Base-Backbone interact. energy: 0.099 local terms energy: -184.232051 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 2.237 (S_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: 209 Temperature: 1.000000 Total energy: -624.198100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.198100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164937 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.091 local terms energy: -186.301498 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -591.946363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127326 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -157.418 Base-Backbone interact. energy: 0.074 local terms energy: -156.440629 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -606.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013441 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.310 local terms energy: -173.903347 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -532.843554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.999022 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -139.007 Base-Backbone interact. energy: 2.387 local terms energy: -150.704448 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 3.155 (S_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: 209 Temperature: 1.200000 Total energy: -545.215165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395130 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -142.096 Base-Backbone interact. energy: -2.325 local terms energy: -157.932668 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -527.551420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.551420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182123 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.954 local terms energy: -152.874394 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -489.476043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572203 (E_RNA) where: Base-Base interactions energy: -354.962 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.490 local terms energy: -135.120834 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -456.406688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.406688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.441598 (E_RNA) where: Base-Base interactions energy: -323.936 where: short stacking energy: -127.521 Base-Backbone interact. energy: -1.685 local terms energy: -141.820592 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -648.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.259431 (E_RNA) where: Base-Base interactions energy: -452.487 where: short stacking energy: -180.636 Base-Backbone interact. energy: -1.769 local terms energy: -195.002996 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -635.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314188 (E_RNA) where: Base-Base interactions energy: -459.603 where: short stacking energy: -175.697 Base-Backbone interact. energy: -1.468 local terms energy: -180.242901 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -630.117695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.117695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.417167 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -165.874 Base-Backbone interact. energy: 0.600 local terms energy: -183.616927 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -601.514112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615987 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.575 local terms energy: -179.395719 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. 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: -586.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656004 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -165.146 Base-Backbone interact. energy: -1.017 local terms energy: -164.329190 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -563.275133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045733 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -153.185 Base-Backbone interact. energy: -1.256 local terms energy: -166.987843 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 1.771 (S_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: 210 Temperature: 1.200000 Total energy: -542.984915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939545 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -157.920 Base-Backbone interact. energy: -1.435 local terms energy: -148.714637 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -534.216224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.294350 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -151.729 Base-Backbone interact. energy: 5.982 local terms energy: -151.729996 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -500.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962407 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.504 local terms energy: -161.664167 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -454.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.207201 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.554 local terms energy: -115.314953 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -644.378306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.800626 (E_RNA) where: Base-Base interactions energy: -464.093 where: short stacking energy: -183.357 Base-Backbone interact. energy: -1.138 local terms energy: -179.569708 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -652.879717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.879717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.322370 (E_RNA) where: Base-Base interactions energy: -482.819 where: short stacking energy: -178.975 Base-Backbone interact. energy: -2.730 local terms energy: -167.773233 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -633.956310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.956310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.455179 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.496 local terms energy: -171.602000 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.350730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492905 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -160.809 Base-Backbone interact. energy: -1.215 local terms energy: -168.590082 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.485689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032889 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.885 local terms energy: -149.796216 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 1.547 (S_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: 211 Temperature: 1.150000 Total energy: -570.748381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562197 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -155.939 Base-Backbone interact. energy: -1.042 local terms energy: -152.892672 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -546.977826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449315 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -137.532 Base-Backbone interact. energy: 1.265 local terms energy: -163.159775 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -530.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.569611 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.358 local terms energy: -160.480089 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.657 (S_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: 211 Temperature: 1.300000 Total energy: -490.546709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.546709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429444 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -133.063 Base-Backbone interact. energy: -1.088 local terms energy: -158.946785 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -462.528507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.548247 (E_RNA) where: Base-Base interactions energy: -330.520 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.280 local terms energy: -137.748026 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 6.020 (S_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: 212 Temperature: 0.900000 Total energy: -662.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.848509 (E_RNA) where: Base-Base interactions energy: -476.319 where: short stacking energy: -182.116 Base-Backbone interact. energy: 3.926 local terms energy: -190.455148 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -636.628028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.628028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.623475 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -176.648 Base-Backbone interact. energy: 0.791 local terms energy: -192.160638 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -627.121471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.121471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.680464 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.808 local terms energy: -166.149961 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -599.975355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.975355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637456 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.371 local terms energy: -181.899205 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.817700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027992 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -154.454 Base-Backbone interact. energy: 1.328 local terms energy: -171.288379 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -564.067203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298370 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -145.701 Base-Backbone interact. energy: 2.082 local terms energy: -168.936378 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.231 (S_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: 212 Temperature: 1.200000 Total energy: -515.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435306 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -152.616 Base-Backbone interact. energy: 1.493 local terms energy: -136.849447 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -553.320172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779308 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -159.291 Base-Backbone interact. energy: 0.617 local terms energy: -171.912550 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 3.459 (S_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: 212 Temperature: 1.300000 Total energy: -532.928871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616486 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.189 local terms energy: -144.431546 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -456.461091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796153 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.878 local terms energy: -122.140917 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 10.335 (S_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: 213 Temperature: 0.900000 Total energy: -665.044180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.044180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.043060 (E_RNA) where: Base-Base interactions energy: -485.672 where: short stacking energy: -185.552 Base-Backbone interact. energy: 5.697 local terms energy: -186.068015 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -630.075303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.075303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.145402 (E_RNA) where: Base-Base interactions energy: -455.859 where: short stacking energy: -178.923 Base-Backbone interact. energy: -0.757 local terms energy: -174.528906 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -637.986331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.986331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.829531 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -186.740 Base-Backbone interact. energy: -1.403 local terms energy: -196.040874 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -565.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100764 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.525 local terms energy: -173.837960 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -562.867423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685193 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -171.049 Base-Backbone interact. energy: -1.129 local terms energy: -147.978603 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 1.818 (S_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: 213 Temperature: 1.150000 Total energy: -553.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257676 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.989 local terms energy: -162.916386 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.618243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.618243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583887 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -153.918 Base-Backbone interact. energy: 2.325 local terms energy: -162.291475 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -518.717804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.717804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695948 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -134.885 Base-Backbone interact. energy: -1.810 local terms energy: -163.117845 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -506.485808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824932 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -143.184 Base-Backbone interact. energy: -1.096 local terms energy: -139.826282 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 1.339 (S_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: 213 Temperature: 1.350000 Total energy: -481.277742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838653 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.537 local terms energy: -133.423301 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -663.651664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.651664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.942016 (E_RNA) where: Base-Base interactions energy: -477.790 where: short stacking energy: -170.456 Base-Backbone interact. energy: -2.020 local terms energy: -184.131984 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -643.826924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.826924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.546468 (E_RNA) where: Base-Base interactions energy: -462.017 where: short stacking energy: -171.697 Base-Backbone interact. energy: 1.337 local terms energy: -183.866677 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -642.523242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.523242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.348144 (E_RNA) where: Base-Base interactions energy: -457.497 where: short stacking energy: -180.607 Base-Backbone interact. energy: 0.093 local terms energy: -187.944125 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. 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: -584.321692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662242 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.924 local terms energy: -164.487514 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -579.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381708 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.728 local terms energy: -169.185903 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -558.248923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974214 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.337 local terms energy: -173.959942 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.725 (S_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: 214 Temperature: 1.200000 Total energy: -524.839511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.839511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928308 (E_RNA) where: Base-Base interactions energy: -370.516 where: short stacking energy: -131.921 Base-Backbone interact. energy: -1.107 local terms energy: -159.305810 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.367199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.367199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909022 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -141.152 Base-Backbone interact. energy: 0.071 local terms energy: -142.218031 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -505.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104667 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.804 local terms energy: -154.385973 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -484.847732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535825 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -137.938 Base-Backbone interact. energy: 7.127 local terms energy: -144.752825 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -659.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.278225 (E_RNA) where: Base-Base interactions energy: -482.992 where: short stacking energy: -182.289 Base-Backbone interact. energy: 2.871 local terms energy: -180.157409 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -642.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.742795 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -189.957 Base-Backbone interact. energy: -2.087 local terms energy: -180.247302 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -635.817116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.817116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.959815 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.591 local terms energy: -174.295797 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -601.041477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.041477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519782 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -169.500 Base-Backbone interact. energy: 1.258 local terms energy: -179.546951 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -572.433066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839136 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -161.290 Base-Backbone interact. energy: -1.397 local terms energy: -173.690129 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -560.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027417 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -144.777 Base-Backbone interact. energy: -1.770 local terms energy: -173.900468 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -543.366244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820823 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -145.053 Base-Backbone interact. energy: -1.511 local terms energy: -157.604847 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. 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: -524.131311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258750 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.221 local terms energy: -152.927543 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -516.036181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.288389 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.477 local terms energy: -155.604240 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -505.421745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.965314 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.271 local terms energy: -149.279728 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -668.555516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.555516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.821275 (E_RNA) where: Base-Base interactions energy: -481.971 where: short stacking energy: -186.547 Base-Backbone interact. energy: -0.917 local terms energy: -185.933843 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -652.403486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.403486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.968427 (E_RNA) where: Base-Base interactions energy: -474.841 where: short stacking energy: -187.136 Base-Backbone interact. energy: -0.703 local terms energy: -177.423887 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -617.144340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985850 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.895 local terms energy: -181.987057 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -605.285872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133831 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.374 local terms energy: -175.084463 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. 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: -564.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649176 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -151.673 Base-Backbone interact. energy: 0.284 local terms energy: -154.073254 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -537.905887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.082633 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -147.408 Base-Backbone interact. energy: -1.326 local terms energy: -160.599305 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -530.342424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.342424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438982 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -158.808 Base-Backbone interact. energy: 1.190 local terms energy: -146.702980 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. 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: -523.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844924 (E_RNA) where: Base-Base interactions energy: -375.577 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.618 local terms energy: -150.649609 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -499.194494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.718980 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.850 local terms energy: -137.087023 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -511.136338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.136338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942534 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -137.978 Base-Backbone interact. energy: -1.228 local terms energy: -149.646043 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -661.958240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.958240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.532443 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -188.415 Base-Backbone interact. energy: -0.965 local terms energy: -176.016945 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -638.688013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.688013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.257571 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -181.927 Base-Backbone interact. energy: 3.353 local terms energy: -190.925302 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -626.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.076421 (E_RNA) where: Base-Base interactions energy: -449.864 where: short stacking energy: -175.683 Base-Backbone interact. energy: 4.208 local terms energy: -181.421196 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -619.302871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.302871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.994355 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.461 local terms energy: -183.374109 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -557.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437356 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -145.841 Base-Backbone interact. energy: 0.273 local terms energy: -162.291397 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -558.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988273 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -159.723 Base-Backbone interact. energy: -2.143 local terms energy: -161.947514 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -539.037314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.557275 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -138.721 Base-Backbone interact. energy: 0.673 local terms energy: -163.498458 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -517.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.756178 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -140.951 Base-Backbone interact. energy: 0.479 local terms energy: -149.614669 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 1.844 (S_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: 217 Temperature: 1.300000 Total energy: -518.641664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.641664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767852 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.580 local terms energy: -151.905152 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -488.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862960 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.682 local terms energy: -131.762226 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -634.059564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.348586 (E_RNA) where: Base-Base interactions energy: -454.749 where: short stacking energy: -186.237 Base-Backbone interact. energy: 0.037 local terms energy: -180.637180 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -652.601740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.601740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.749415 (E_RNA) where: Base-Base interactions energy: -471.345 where: short stacking energy: -183.551 Base-Backbone interact. energy: 0.608 local terms energy: -182.011749 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -633.804483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.804483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.747389 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -178.159 Base-Backbone interact. energy: 2.659 local terms energy: -189.143386 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -617.980494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.980494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.611593 (E_RNA) where: Base-Base interactions energy: -452.017 where: short stacking energy: -164.187 Base-Backbone interact. energy: -1.176 local terms energy: -165.418248 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -549.394457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558934 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -161.638 Base-Backbone interact. energy: -1.382 local terms energy: -165.276405 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -551.392982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514643 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -155.492 Base-Backbone interact. energy: 1.215 local terms energy: -158.036086 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -559.785126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963645 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -161.894 Base-Backbone interact. energy: -1.776 local terms energy: -158.823649 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -535.855860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207346 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -141.293 Base-Backbone interact. energy: -0.494 local terms energy: -155.810426 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -510.077257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.623641 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -143.492 Base-Backbone interact. energy: -1.140 local terms energy: -133.489938 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.294747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.031387 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.379 local terms energy: -141.086633 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -645.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.579472 (E_RNA) where: Base-Base interactions energy: -459.370 where: short stacking energy: -181.118 Base-Backbone interact. energy: -2.008 local terms energy: -185.201457 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -651.386617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.386617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.679041 (E_RNA) where: Base-Base interactions energy: -483.716 where: short stacking energy: -183.151 Base-Backbone interact. energy: 6.059 local terms energy: -174.021122 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -640.874589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.874589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.239979 (E_RNA) where: Base-Base interactions energy: -454.513 where: short stacking energy: -184.050 Base-Backbone interact. energy: -0.799 local terms energy: -185.928408 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -614.600480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.600480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.003289 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.808 Base-Backbone interact. energy: 0.788 local terms energy: -162.307296 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -562.363741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341415 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -147.308 Base-Backbone interact. energy: -1.260 local terms energy: -162.575442 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -554.077963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473780 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -147.010 Base-Backbone interact. energy: 0.746 local terms energy: -172.582827 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 7.396 (S_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: 219 Temperature: 1.200000 Total energy: -538.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434278 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -140.917 Base-Backbone interact. energy: 0.753 local terms energy: -160.310016 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -528.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487656 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -147.931 Base-Backbone interact. energy: 0.030 local terms energy: -156.198829 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -498.496249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535254 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -144.305 Base-Backbone interact. energy: 2.516 local terms energy: -154.956906 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 9.039 (S_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: 219 Temperature: 1.350000 Total energy: -479.256936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.256936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224692 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -120.005 Base-Backbone interact. energy: 0.448 local terms energy: -143.838122 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 1.968 (S_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: 220 Temperature: 0.900000 Total energy: -658.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.256334 (E_RNA) where: Base-Base interactions energy: -478.432 where: short stacking energy: -179.420 Base-Backbone interact. energy: -2.279 local terms energy: -177.545159 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -629.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.453461 (E_RNA) where: Base-Base interactions energy: -455.622 where: short stacking energy: -178.507 Base-Backbone interact. energy: 0.199 local terms energy: -175.029971 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -620.510700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.510700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.989788 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -156.539 Base-Backbone interact. energy: -1.890 local terms energy: -176.233233 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -631.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.987305 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -171.241 Base-Backbone interact. energy: -1.913 local terms energy: -182.786767 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -562.205160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839948 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.400 local terms energy: -166.523729 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -545.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021409 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.457 local terms energy: -146.763613 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -543.123013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751246 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.767 local terms energy: -159.887126 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -505.630613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.630613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237256 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.122 local terms energy: -128.607457 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -491.879093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.879093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.097493 (E_RNA) where: Base-Base interactions energy: -352.965 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.398 local terms energy: -140.735164 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -487.248565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.248565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732363 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.942 local terms energy: -138.186926 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 3.484 (S_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: 221 Temperature: 0.900000 Total energy: -656.875015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.875015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.711620 (E_RNA) where: Base-Base interactions energy: -481.035 where: short stacking energy: -189.942 Base-Backbone interact. energy: 0.480 local terms energy: -177.156275 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -641.325617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.325617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.582002 (E_RNA) where: Base-Base interactions energy: -473.476 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.994 local terms energy: -167.111456 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -617.837519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.837519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334831 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -167.501 Base-Backbone interact. energy: 0.655 local terms energy: -170.326399 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -626.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.298785 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -185.451 Base-Backbone interact. energy: -1.826 local terms energy: -178.471185 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -553.359029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533603 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.479 local terms energy: -164.078372 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -544.510734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334187 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -146.179 Base-Backbone interact. energy: -1.400 local terms energy: -162.822520 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 3.823 (S_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: 221 Temperature: 1.200000 Total energy: -554.340771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921513 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -162.325 Base-Backbone interact. energy: 0.129 local terms energy: -158.965872 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. 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: -512.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388295 (E_RNA) where: Base-Base interactions energy: -370.434 where: short stacking energy: -144.324 Base-Backbone interact. energy: -1.395 local terms energy: -142.559997 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 1.623 (S_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: 221 Temperature: 1.300000 Total energy: -502.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800701 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.140 local terms energy: -150.676724 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -505.124639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.124639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659087 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -137.479 Base-Backbone interact. energy: -1.065 local terms energy: -157.518112 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -656.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171036 (E_RNA) where: Base-Base interactions energy: -473.915 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.884 local terms energy: -182.372087 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -642.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.978322 (E_RNA) where: Base-Base interactions energy: -464.900 where: short stacking energy: -172.334 Base-Backbone interact. energy: 2.556 local terms energy: -180.634830 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -607.321486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028883 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -165.138 Base-Backbone interact. energy: 1.960 local terms energy: -165.429769 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -639.871081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.871081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.783722 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -181.112 Base-Backbone interact. energy: -1.877 local terms energy: -187.561858 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.560883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578248 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -160.637 Base-Backbone interact. energy: -1.698 local terms energy: -161.177856 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -545.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.535280 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -155.362 Base-Backbone interact. energy: -1.030 local terms energy: -153.153052 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 5.286 (S_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: 222 Temperature: 1.200000 Total energy: -557.948283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918865 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -155.340 Base-Backbone interact. energy: 1.182 local terms energy: -156.077034 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -508.348206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.348206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865118 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.486 local terms energy: -157.067134 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -536.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319651 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -134.430 Base-Backbone interact. energy: 2.030 local terms energy: -153.024486 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -545.769370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402787 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.237 local terms energy: -158.878146 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -641.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.538795 (E_RNA) where: Base-Base interactions energy: -469.811 where: short stacking energy: -173.218 Base-Backbone interact. energy: -1.111 local terms energy: -172.616340 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -657.440392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.440392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.600603 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -183.812 Base-Backbone interact. energy: -2.377 local terms energy: -179.932611 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -610.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061719 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.614 local terms energy: -180.771132 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -620.858599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.858599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.708757 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.754 local terms energy: -171.907735 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.244352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938981 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -161.038 Base-Backbone interact. energy: -1.942 local terms energy: -151.764865 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -552.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670551 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -153.819 Base-Backbone interact. energy: -1.167 local terms energy: -166.557444 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 1.427 (S_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: 223 Temperature: 1.200000 Total energy: -530.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285421 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -148.491 Base-Backbone interact. energy: 0.662 local terms energy: -161.982216 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -532.678864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.328707 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.539 local terms energy: -154.575918 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -518.220077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.220077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216746 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.412 local terms energy: -146.987117 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.997 (S_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: 223 Temperature: 1.350000 Total energy: -516.485366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.822775 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -146.341 Base-Backbone interact. energy: 1.870 local terms energy: -143.314593 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -664.617889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.617889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.873447 (E_RNA) where: Base-Base interactions energy: -484.760 where: short stacking energy: -187.483 Base-Backbone interact. energy: 4.564 local terms energy: -184.677506 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -637.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788808 (E_RNA) where: Base-Base interactions energy: -455.987 where: short stacking energy: -173.838 Base-Backbone interact. energy: 3.618 local terms energy: -185.419413 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -629.315275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.315275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622977 (E_RNA) where: Base-Base interactions energy: -452.105 where: short stacking energy: -193.736 Base-Backbone interact. energy: -2.308 local terms energy: -176.209764 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -598.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356135 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -158.992 Base-Backbone interact. energy: -1.443 local terms energy: -178.507921 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -549.269786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884852 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.775 local terms energy: -144.848942 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -534.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.410671 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.616 local terms energy: -161.967581 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -530.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.760469 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.509 local terms energy: -135.254914 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -523.927811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478286 (E_RNA) where: Base-Base interactions energy: -373.616 where: short stacking energy: -140.386 Base-Backbone interact. energy: 1.490 local terms energy: -152.352891 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -519.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204939 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -145.153 Base-Backbone interact. energy: 0.504 local terms energy: -154.361613 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -519.565131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204084 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -134.980 Base-Backbone interact. energy: 2.363 local terms energy: -160.161803 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -654.916449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.916449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.161036 (E_RNA) where: Base-Base interactions energy: -476.519 where: short stacking energy: -176.699 Base-Backbone interact. energy: 0.100 local terms energy: -178.742069 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -631.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.310973 (E_RNA) where: Base-Base interactions energy: -464.741 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.861 local terms energy: -166.709336 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -635.736536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.736536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.247903 (E_RNA) where: Base-Base interactions energy: -455.370 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.655 local terms energy: -180.222806 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -577.178470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284910 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.834 local terms energy: -165.023430 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -557.361325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.361325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500586 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.312 local terms energy: -174.044113 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -558.746190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011955 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.344 local terms energy: -165.999371 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -536.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874158 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.725 local terms energy: -155.264186 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.975 (S_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: 225 Temperature: 1.250000 Total energy: -536.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282909 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -141.157 Base-Backbone interact. energy: -1.006 local terms energy: -158.741432 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -502.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154605 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -139.322 Base-Backbone interact. energy: -1.219 local terms energy: -150.646131 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 5.050 (S_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: 225 Temperature: 1.350000 Total energy: -539.349125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.205192 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -154.653 Base-Backbone interact. energy: 3.736 local terms energy: -160.647177 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -668.726295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.726295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.896852 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -183.072 Base-Backbone interact. energy: -1.956 local terms energy: -187.262016 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -635.338836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.338836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.418761 (E_RNA) where: Base-Base interactions energy: -464.351 where: short stacking energy: -180.347 Base-Backbone interact. energy: -1.600 local terms energy: -170.468142 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -635.805918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.805918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.948165 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -167.862 Base-Backbone interact. energy: -1.471 local terms energy: -193.630216 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -579.906633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908626 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.460 local terms energy: -162.905679 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -571.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095140 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -159.950 Base-Backbone interact. energy: 0.113 local terms energy: -171.620199 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -545.367479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767987 (E_RNA) where: Base-Base interactions energy: -385.503 where: short stacking energy: -143.156 Base-Backbone interact. energy: -1.136 local terms energy: -159.128806 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -536.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.942278 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.317 local terms energy: -149.755497 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -523.549413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.549413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.558850 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -136.879 Base-Backbone interact. energy: 0.254 local terms energy: -149.976861 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.078252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950719 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -143.294 Base-Backbone interact. energy: -1.058 local terms energy: -139.500528 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 3.872 (S_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: 226 Temperature: 1.350000 Total energy: -485.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720208 (E_RNA) where: Base-Base interactions energy: -343.563 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.112 local terms energy: -146.044956 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 4.403 (S_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: 227 Temperature: 0.900000 Total energy: -675.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.991878 (E_RNA) where: Base-Base interactions energy: -491.064 where: short stacking energy: -180.895 Base-Backbone interact. energy: -4.096 local terms energy: -180.831968 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -633.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.591542 (E_RNA) where: Base-Base interactions energy: -459.746 where: short stacking energy: -176.195 Base-Backbone interact. energy: -1.594 local terms energy: -177.251266 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -613.214480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.214480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.588233 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -160.057 Base-Backbone interact. energy: -1.094 local terms energy: -184.041241 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -604.519781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320438 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -163.217 Base-Backbone interact. energy: -1.804 local terms energy: -181.163439 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -594.659189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719973 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -160.430 Base-Backbone interact. energy: 3.780 local terms energy: -169.280944 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.176295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095662 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -155.027 Base-Backbone interact. energy: 1.033 local terms energy: -174.759997 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 1.919 (S_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: 227 Temperature: 1.200000 Total energy: -538.436981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.551213 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.355 local terms energy: -160.540044 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -520.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.064223 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -147.154 Base-Backbone interact. energy: -1.610 local terms energy: -140.514001 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 3.460 (S_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: 227 Temperature: 1.300000 Total energy: -532.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198704 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.362 local terms energy: -148.988005 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.975 (S_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: 227 Temperature: 1.350000 Total energy: -463.029232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.875065 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.673 local terms energy: -122.559592 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 4.846 (S_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: 228 Temperature: 0.900000 Total energy: -658.772731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.772731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.379077 (E_RNA) where: Base-Base interactions energy: -481.262 where: short stacking energy: -183.197 Base-Backbone interact. energy: -0.220 local terms energy: -177.897120 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -634.176868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.176868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.311992 (E_RNA) where: Base-Base interactions energy: -459.075 where: short stacking energy: -183.175 Base-Backbone interact. energy: -1.084 local terms energy: -176.152312 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -621.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.892576 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -157.402 Base-Backbone interact. energy: -2.422 local terms energy: -176.318996 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -603.859808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274261 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -161.177 Base-Backbone interact. energy: -1.408 local terms energy: -171.238799 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -597.822174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267861 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -165.750 Base-Backbone interact. energy: -2.187 local terms energy: -160.214130 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.789225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160535 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.992 local terms energy: -157.755313 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -536.483671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494360 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.708 local terms energy: -150.686879 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -539.865018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270857 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -149.926 Base-Backbone interact. energy: -1.334 local terms energy: -150.352791 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -525.542068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.542068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212291 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -141.926 Base-Backbone interact. energy: 3.643 local terms energy: -153.789831 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -477.626447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706329 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.378 local terms energy: -138.359139 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 8.080 (S_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: 229 Temperature: 0.900000 Total energy: -651.967957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.172951 (E_RNA) where: Base-Base interactions energy: -468.213 where: short stacking energy: -182.749 Base-Backbone interact. energy: -1.438 local terms energy: -182.521542 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -642.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265877 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -181.117 Base-Backbone interact. energy: -2.338 local terms energy: -182.537514 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -613.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.081822 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -167.340 Base-Backbone interact. energy: -1.670 local terms energy: -176.503734 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -578.914000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394017 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.958 local terms energy: -169.537592 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511101 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -162.402 Base-Backbone interact. energy: -1.306 local terms energy: -162.757252 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -554.143243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413734 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -158.084 Base-Backbone interact. energy: 1.782 local terms energy: -154.147035 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -541.985047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734435 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.372 local terms energy: -144.891445 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -518.569991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.569991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341062 (E_RNA) where: Base-Base interactions energy: -369.283 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.416 local terms energy: -149.641943 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -507.737662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.737662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.072011 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -130.858 Base-Backbone interact. energy: -1.448 local terms energy: -142.942584 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -493.227628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.227628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599542 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -130.713 Base-Backbone interact. energy: 0.813 local terms energy: -139.884492 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -657.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.375823 (E_RNA) where: Base-Base interactions energy: -472.439 where: short stacking energy: -181.914 Base-Backbone interact. energy: -3.097 local terms energy: -182.839375 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -651.266557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.266557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.602533 (E_RNA) where: Base-Base interactions energy: -472.602 where: short stacking energy: -172.577 Base-Backbone interact. energy: 2.047 local terms energy: -181.046836 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -605.917314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193990 (E_RNA) where: Base-Base interactions energy: -450.070 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.626 local terms energy: -155.498308 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -579.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831625 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.709 local terms energy: -168.735043 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -551.279651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337544 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -150.503 Base-Backbone interact. energy: 0.045 local terms energy: -158.266123 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -594.566491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925865 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -155.508 Base-Backbone interact. energy: -1.017 local terms energy: -172.382764 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -536.934609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483411 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.624 local terms energy: -139.683939 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -545.396104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916900 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -143.382 Base-Backbone interact. energy: 3.125 local terms energy: -149.169859 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -514.760412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.143629 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -142.199 Base-Backbone interact. energy: -1.310 local terms energy: -156.992984 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -523.938346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.938346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.577779 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.562 local terms energy: -144.745362 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -666.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.128310 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -186.591 Base-Backbone interact. energy: -1.514 local terms energy: -189.956458 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 2.676 (S_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: 231 Temperature: 0.950000 Total energy: -642.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.504197 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -173.661 Base-Backbone interact. energy: 1.051 local terms energy: -184.420722 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -635.056406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.056406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.775560 (E_RNA) where: Base-Base interactions energy: -457.969 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.863 local terms energy: -176.943039 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -613.024096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.024096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337896 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.036 local terms energy: -174.360739 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.514722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019529 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -155.241 Base-Backbone interact. energy: -1.194 local terms energy: -158.435090 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -528.408456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.408456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294093 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -147.643 Base-Backbone interact. energy: -1.090 local terms energy: -151.756000 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 3.886 (S_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: 231 Temperature: 1.200000 Total energy: -552.615583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447370 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -153.538 Base-Backbone interact. energy: -1.823 local terms energy: -155.180443 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.832 (S_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: 231 Temperature: 1.250000 Total energy: -506.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371967 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.982 local terms energy: -161.343914 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -500.360681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573955 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.686 local terms energy: -143.543434 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 2.213 (S_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: 231 Temperature: 1.350000 Total energy: -497.166686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339096 (E_RNA) where: Base-Base interactions energy: -364.727 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.573 local terms energy: -135.039294 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -648.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.890521 (E_RNA) where: Base-Base interactions energy: -464.421 where: short stacking energy: -190.780 Base-Backbone interact. energy: -1.315 local terms energy: -187.153879 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 4.061 (S_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: 232 Temperature: 0.950000 Total energy: -650.515707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.515707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.778485 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -184.369 Base-Backbone interact. energy: 4.959 local terms energy: -179.296642 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -627.268700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.025242 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.904 local terms energy: -170.656843 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -594.491511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595683 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -161.314 Base-Backbone interact. energy: -2.588 local terms energy: -167.093526 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 1.104 (S_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: 232 Temperature: 1.100000 Total energy: -567.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384029 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -158.395 Base-Backbone interact. energy: -1.263 local terms energy: -165.252462 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -526.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931148 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -141.031 Base-Backbone interact. energy: 1.907 local terms energy: -156.502573 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.874 (S_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: 232 Temperature: 1.200000 Total energy: -538.898411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373836 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.768 local terms energy: -158.786929 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 3.475 (S_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: 232 Temperature: 1.250000 Total energy: -481.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367071 (E_RNA) where: Base-Base interactions energy: -345.640 where: short stacking energy: -145.409 Base-Backbone interact. energy: 0.287 local terms energy: -140.014986 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -510.557395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119700 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -145.235 Base-Backbone interact. energy: -1.229 local terms energy: -147.601622 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -469.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.175759 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -121.471 Base-Backbone interact. energy: -1.350 local terms energy: -151.615759 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -642.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.099977 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -174.959 Base-Backbone interact. energy: -1.634 local terms energy: -201.410154 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -636.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.969494 (E_RNA) where: Base-Base interactions energy: -456.035 where: short stacking energy: -175.216 Base-Backbone interact. energy: 2.569 local terms energy: -183.503351 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -626.896062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.896062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.261007 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -175.616 Base-Backbone interact. energy: 0.457 local terms energy: -168.168162 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -592.462596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018150 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -158.606 Base-Backbone interact. energy: 0.813 local terms energy: -172.117382 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.792342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597757 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.753 local terms energy: -164.115359 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -553.907156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791170 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.472 local terms energy: -159.358658 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -524.021115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046460 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.281 local terms energy: -155.495892 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -541.204066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837507 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -155.663 Base-Backbone interact. energy: 0.086 local terms energy: -158.439953 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -515.641057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102126 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.654 local terms energy: -154.228238 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 7.461 (S_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: 233 Temperature: 1.350000 Total energy: -494.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.756730 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.260 local terms energy: -138.942111 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -641.219460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.219460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.160060 (E_RNA) where: Base-Base interactions energy: -474.457 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.151 local terms energy: -167.551882 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -633.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.186018 (E_RNA) where: Base-Base interactions energy: -458.286 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.948 local terms energy: -177.952396 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -618.513076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.513076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.963674 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -158.909 Base-Backbone interact. energy: 0.684 local terms energy: -175.358734 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -622.538223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.538223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.321493 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -164.169 Base-Backbone interact. energy: -1.142 local terms energy: -166.861412 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -603.843609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205436 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.753 local terms energy: -169.777306 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -548.615505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593748 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -139.390 Base-Backbone interact. energy: 1.555 local terms energy: -151.501926 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -519.360727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135864 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.291 local terms energy: -153.478219 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -519.556559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439730 (E_RNA) where: Base-Base interactions energy: -366.979 where: short stacking energy: -143.095 Base-Backbone interact. energy: -1.165 local terms energy: -153.295984 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 1.883 (S_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: 234 Temperature: 1.300000 Total energy: -501.639354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225457 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -130.383 Base-Backbone interact. energy: -1.948 local terms energy: -139.264253 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 2.586 (S_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: 234 Temperature: 1.350000 Total energy: -504.082660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.082660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899102 (E_RNA) where: Base-Base interactions energy: -364.169 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.489 local terms energy: -142.240953 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -636.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.897440 (E_RNA) where: Base-Base interactions energy: -468.022 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.643 local terms energy: -168.232245 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -614.180784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001887 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -167.903 Base-Backbone interact. energy: 5.210 local terms energy: -183.234173 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 1.821 (S_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: 235 Temperature: 1.000000 Total energy: -633.855979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.855979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.421246 (E_RNA) where: Base-Base interactions energy: -451.368 where: short stacking energy: -180.246 Base-Backbone interact. energy: -1.523 local terms energy: -181.530732 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -598.841166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435183 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -165.664 Base-Backbone interact. energy: -1.632 local terms energy: -163.268791 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -597.776358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000595 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -175.957 Base-Backbone interact. energy: -1.341 local terms energy: -156.055419 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.224 (S_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: 235 Temperature: 1.150000 Total energy: -557.165078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737835 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -157.975 Base-Backbone interact. energy: -1.367 local terms energy: -163.311766 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -537.352183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373649 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.771 local terms energy: -154.920452 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -531.720560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.720560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447010 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -143.753 Base-Backbone interact. energy: -1.955 local terms energy: -145.429970 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -510.637405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782719 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -136.115 Base-Backbone interact. energy: 4.173 local terms energy: -152.304924 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -493.652768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121892 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.911 local terms energy: -144.307212 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -653.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.873026 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -174.327 Base-Backbone interact. energy: -1.278 local terms energy: -190.653093 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -622.525643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.525643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.785187 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -165.223 Base-Backbone interact. energy: 0.040 local terms energy: -179.933151 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -630.283975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.283975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.125700 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.866 local terms energy: -180.499990 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119445 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.503 local terms energy: -163.470796 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -592.517373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790926 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -169.914 Base-Backbone interact. energy: -1.112 local terms energy: -163.861814 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 1.274 (S_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: 236 Temperature: 1.150000 Total energy: -560.763598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000877 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -168.077 Base-Backbone interact. energy: 0.666 local terms energy: -165.481194 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 1.237 (S_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: 236 Temperature: 1.200000 Total energy: -537.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740337 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.416 local terms energy: -146.148462 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -523.972278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.972278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651810 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.330 local terms energy: -145.407938 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -490.234343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497625 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.147 local terms energy: -138.498884 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -498.820958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402503 (E_RNA) where: Base-Base interactions energy: -350.785 where: short stacking energy: -136.081 Base-Backbone interact. energy: 2.016 local terms energy: -151.633688 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -652.883228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.883228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.532908 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -181.758 Base-Backbone interact. energy: 1.384 local terms energy: -177.165335 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -617.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.464180 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.319 local terms energy: -177.669499 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -612.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468755 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -161.473 Base-Backbone interact. energy: -1.463 local terms energy: -181.667870 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -599.550349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604174 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.770 local terms energy: -185.150412 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -596.000027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754590 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -163.141 Base-Backbone interact. energy: -1.799 local terms energy: -160.925371 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.238670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906381 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.582 local terms energy: -152.348875 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -544.595651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962913 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.265 local terms energy: -162.817278 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -544.502443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091767 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -158.186 Base-Backbone interact. energy: -1.198 local terms energy: -156.182941 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -507.122562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.024657 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.925 local terms energy: -147.262340 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -497.413907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.324404 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -137.689 Base-Backbone interact. energy: -1.007 local terms energy: -141.898966 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -659.344416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.344416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567728 (E_RNA) where: Base-Base interactions energy: -476.888 where: short stacking energy: -178.906 Base-Backbone interact. energy: -0.123 local terms energy: -182.556181 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -626.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221763 (E_RNA) where: Base-Base interactions energy: -448.899 where: short stacking energy: -173.936 Base-Backbone interact. energy: -3.049 local terms energy: -175.273795 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -614.944770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.944770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.358207 (E_RNA) where: Base-Base interactions energy: -457.146 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.221 local terms energy: -158.991128 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -603.268622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534903 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.720 local terms energy: -165.147370 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.542923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390155 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -163.012 Base-Backbone interact. energy: 0.027 local terms energy: -171.121991 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -575.925974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977766 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -166.145 Base-Backbone interact. energy: -2.064 local terms energy: -169.800662 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.052 (S_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: 238 Temperature: 1.200000 Total energy: -532.891350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.891350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366128 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.339 local terms energy: -146.166094 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -508.218102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942438 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -134.644 Base-Backbone interact. energy: -2.487 local terms energy: -143.595790 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -500.549353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.436506 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.221 local terms energy: -132.052753 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -492.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.260285 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.915 local terms energy: -145.041450 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -663.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.502335 (E_RNA) where: Base-Base interactions energy: -482.023 where: short stacking energy: -181.962 Base-Backbone interact. energy: -0.547 local terms energy: -180.932563 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -624.046653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.046653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.697602 (E_RNA) where: Base-Base interactions energy: -451.079 where: short stacking energy: -155.347 Base-Backbone interact. energy: -1.031 local terms energy: -172.587997 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -621.249205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.249205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.485775 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -177.407 Base-Backbone interact. energy: -1.020 local terms energy: -176.428998 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.983144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183164 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -164.316 Base-Backbone interact. energy: 0.094 local terms energy: -163.387488 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -592.950274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684555 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -157.371 Base-Backbone interact. energy: -1.233 local terms energy: -155.555456 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -549.891478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209015 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.529 local terms energy: -154.471820 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -535.339553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168981 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -152.072 Base-Backbone interact. energy: -1.069 local terms energy: -160.328996 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 5.829 (S_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: 239 Temperature: 1.250000 Total energy: -520.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643906 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.232 local terms energy: -171.807751 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -497.043316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.043316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286650 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.581 local terms energy: -143.571937 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -483.931469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.814656 (E_RNA) where: Base-Base interactions energy: -339.386 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.656 local terms energy: -146.773086 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -656.332614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.332614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.754869 (E_RNA) where: Base-Base interactions energy: -470.691 where: short stacking energy: -172.685 Base-Backbone interact. energy: -1.095 local terms energy: -184.968649 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -655.573311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.809270 (E_RNA) where: Base-Base interactions energy: -460.325 where: short stacking energy: -174.832 Base-Backbone interact. energy: -2.609 local terms energy: -193.875984 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -605.996436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727043 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -165.847 Base-Backbone interact. energy: 1.326 local terms energy: -172.436385 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -614.423152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644242 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -172.721 Base-Backbone interact. energy: -1.257 local terms energy: -180.880578 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -603.509510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233788 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -167.188 Base-Backbone interact. energy: -1.624 local terms energy: -163.184940 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -571.288775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552386 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.787 local terms energy: -175.638195 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 2.264 (S_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: 240 Temperature: 1.200000 Total energy: -529.287623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.945271 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -153.457 Base-Backbone interact. energy: -1.168 local terms energy: -148.646895 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -508.317529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155998 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -148.474 Base-Backbone interact. energy: -1.117 local terms energy: -153.859859 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -496.697711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472753 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.219 local terms energy: -139.088991 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -492.099799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.099799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797873 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.322 local terms energy: -130.820199 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -650.820719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.820719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377925 (E_RNA) where: Base-Base interactions energy: -462.739 where: short stacking energy: -173.248 Base-Backbone interact. energy: -1.307 local terms energy: -187.332178 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -632.002239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.002239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.061782 (E_RNA) where: Base-Base interactions energy: -456.483 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.693 local terms energy: -175.885678 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -614.389456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.389456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.811901 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -174.605 Base-Backbone interact. energy: -1.247 local terms energy: -167.183473 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -615.414753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.616794 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -180.517 Base-Backbone interact. energy: -0.618 local terms energy: -175.903392 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -591.953738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402138 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.871 local terms energy: -160.001874 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -551.085878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147999 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -156.762 Base-Backbone interact. energy: -1.200 local terms energy: -167.530174 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 3.062 (S_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: 241 Temperature: 1.200000 Total energy: -542.015074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656163 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -144.248 Base-Backbone interact. energy: -2.267 local terms energy: -156.627458 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -520.729201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.729201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968499 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.086 local terms energy: -157.128711 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -503.919387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.919387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821264 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -150.050 Base-Backbone interact. energy: 2.744 local terms energy: -143.656076 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -461.566970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348231 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -131.097 Base-Backbone interact. energy: 1.001 local terms energy: -128.305153 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -646.888235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.094551 (E_RNA) where: Base-Base interactions energy: -470.855 where: short stacking energy: -177.012 Base-Backbone interact. energy: 3.071 local terms energy: -179.311293 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -640.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.762643 (E_RNA) where: Base-Base interactions energy: -459.983 where: short stacking energy: -177.281 Base-Backbone interact. energy: -1.321 local terms energy: -179.458598 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -623.884390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.884390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.462702 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.403 local terms energy: -174.050379 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -618.651068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.651068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043559 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -169.262 Base-Backbone interact. energy: -1.445 local terms energy: -171.851079 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -599.470380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983311 (E_RNA) where: Base-Base interactions energy: -449.187 where: short stacking energy: -162.970 Base-Backbone interact. energy: -1.990 local terms energy: -148.806353 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -546.809851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928537 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.608 local terms energy: -168.716041 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.119 (S_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: 242 Temperature: 1.200000 Total energy: -523.502231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141393 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -142.308 Base-Backbone interact. energy: 0.605 local terms energy: -157.180086 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -531.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918059 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -146.128 Base-Backbone interact. energy: 0.291 local terms energy: -147.695647 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -459.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411236 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -121.324 Base-Backbone interact. energy: -1.686 local terms energy: -141.244740 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 3.721 (S_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: 242 Temperature: 1.350000 Total energy: -493.079416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.160682 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.517 local terms energy: -144.407004 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -652.411392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.411392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.895179 (E_RNA) where: Base-Base interactions energy: -464.263 where: short stacking energy: -160.329 Base-Backbone interact. energy: -1.368 local terms energy: -187.264726 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -629.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.638240 (E_RNA) where: Base-Base interactions energy: -460.092 where: short stacking energy: -180.028 Base-Backbone interact. energy: -1.062 local terms energy: -172.484121 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -628.633184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.633184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.262255 (E_RNA) where: Base-Base interactions energy: -459.282 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.779 local terms energy: -169.201149 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -618.278050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.278050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.512661 (E_RNA) where: Base-Base interactions energy: -457.372 where: short stacking energy: -172.369 Base-Backbone interact. energy: 2.067 local terms energy: -164.208035 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.235 (S_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: 243 Temperature: 1.100000 Total energy: -579.719158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801277 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -164.272 Base-Backbone interact. energy: 0.957 local terms energy: -168.035597 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -532.941728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.254930 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.866 local terms energy: -161.975264 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -545.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025098 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -150.603 Base-Backbone interact. energy: -1.388 local terms energy: -144.400289 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -513.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.543200 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.514 local terms energy: -147.861481 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -480.346626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.346626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.799335 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -126.082 Base-Backbone interact. energy: -1.065 local terms energy: -140.832915 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -494.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272027 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -133.156 Base-Backbone interact. energy: -1.036 local terms energy: -147.110128 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -644.521933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.521933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.181713 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.414 local terms energy: -177.539993 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -632.141166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.439978 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -177.599 Base-Backbone interact. energy: -1.756 local terms energy: -183.424552 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -618.529031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.529031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.924862 (E_RNA) where: Base-Base interactions energy: -452.915 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.587 local terms energy: -165.423260 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -610.000262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.144245 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -165.324 Base-Backbone interact. energy: -1.163 local terms energy: -166.330900 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -568.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258270 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -154.657 Base-Backbone interact. energy: -2.512 local terms energy: -167.243164 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -553.780006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498210 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -148.177 Base-Backbone interact. energy: 0.540 local terms energy: -158.788736 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -563.532959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.532959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546717 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.674 local terms energy: -160.024710 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -540.276331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485525 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -151.967 Base-Backbone interact. energy: -2.873 local terms energy: -151.874324 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.209 (S_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: 244 Temperature: 1.300000 Total energy: -535.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059223 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.783 local terms energy: -160.842095 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -475.615535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.615535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024284 (E_RNA) where: Base-Base interactions energy: -343.952 where: short stacking energy: -126.083 Base-Backbone interact. energy: 4.315 local terms energy: -140.387209 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -645.489722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.489722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.613983 (E_RNA) where: Base-Base interactions energy: -458.224 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.460 local terms energy: -186.930453 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -618.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.566550 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -169.834 Base-Backbone interact. energy: -2.789 local terms energy: -174.678189 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -631.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.129909 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.516 local terms energy: -173.163819 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -622.335676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.335676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.817202 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -160.816 Base-Backbone interact. energy: -1.262 local terms energy: -182.673334 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -583.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386392 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.918 local terms energy: -162.078770 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.488436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505567 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -151.733 Base-Backbone interact. energy: 1.741 local terms energy: -166.613072 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -535.936075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502467 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.402 local terms energy: -163.885505 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.199017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.110439 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.074 local terms energy: -151.130436 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. 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: -507.875433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965350 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -147.683 Base-Backbone interact. energy: 8.107 local terms energy: -146.034692 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -465.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.303458 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.303 local terms energy: -136.646285 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -627.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.717068 (E_RNA) where: Base-Base interactions energy: -459.845 where: short stacking energy: -162.891 Base-Backbone interact. energy: -1.298 local terms energy: -174.574007 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -627.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.886548 (E_RNA) where: Base-Base interactions energy: -452.686 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.186 local terms energy: -175.014702 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -621.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.419813 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.424 local terms energy: -193.049077 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -616.824967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.824967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.644017 (E_RNA) where: Base-Base interactions energy: -452.146 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.864 local terms energy: -164.634687 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. 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: -577.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148196 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -153.772 Base-Backbone interact. energy: -1.150 local terms energy: -167.736987 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -558.859987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556778 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.562 local terms energy: -172.151450 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.697 (S_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: 246 Temperature: 1.200000 Total energy: -519.160212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.160212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757260 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.734 local terms energy: -144.224350 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -507.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.994364 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.479 local terms energy: -142.515217 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. 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: -498.570235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.093660 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.375 local terms energy: -147.212275 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -485.907748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.119390 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.843 local terms energy: -146.115309 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -644.872799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.872799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.955937 (E_RNA) where: Base-Base interactions energy: -468.283 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.692 local terms energy: -177.980854 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -644.617683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.617683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.853540 (E_RNA) where: Base-Base interactions energy: -462.060 where: short stacking energy: -178.741 Base-Backbone interact. energy: -2.331 local terms energy: -180.462040 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -618.386289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.386289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837126 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -173.826 Base-Backbone interact. energy: -1.771 local terms energy: -175.983363 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -623.150353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.150353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.404388 (E_RNA) where: Base-Base interactions energy: -445.726 where: short stacking energy: -156.375 Base-Backbone interact. energy: -1.986 local terms energy: -175.692177 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -569.138474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667203 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.206 local terms energy: -173.216819 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 5.529 (S_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: 247 Temperature: 1.150000 Total energy: -551.258344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908273 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -151.496 Base-Backbone interact. energy: -1.136 local terms energy: -173.901875 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -530.319685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146226 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.573 local terms energy: -141.691972 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -532.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.571677 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.613 local terms energy: -148.558923 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. 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: -476.888679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039662 (E_RNA) where: Base-Base interactions energy: -341.752 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.409 local terms energy: -136.878609 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -491.777345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324945 (E_RNA) where: Base-Base interactions energy: -343.829 where: short stacking energy: -134.677 Base-Backbone interact. energy: -1.656 local terms energy: -148.840401 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -653.306507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.306507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.107600 (E_RNA) where: Base-Base interactions energy: -468.157 where: short stacking energy: -183.667 Base-Backbone interact. energy: -1.993 local terms energy: -183.957854 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -640.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.533703 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.640 local terms energy: -186.439550 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -623.704855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.704855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.749860 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.979 local terms energy: -186.159607 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -600.587978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763815 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -153.336 Base-Backbone interact. energy: -1.302 local terms energy: -161.436343 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -582.172605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826365 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.559 local terms energy: -166.363501 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -558.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412655 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.690 local terms energy: -156.267054 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.079 (S_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: 248 Temperature: 1.200000 Total energy: -544.372986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776737 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.143 local terms energy: -166.580194 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -523.425695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360371 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.932 local terms energy: -149.221360 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -522.501471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.501471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474184 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.830 local terms energy: -147.888437 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. 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: -472.068981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429645 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.612 local terms energy: -140.133571 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -650.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.373231 (E_RNA) where: Base-Base interactions energy: -456.112 where: short stacking energy: -187.889 Base-Backbone interact. energy: -1.169 local terms energy: -194.092894 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -638.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.916603 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -166.999 Base-Backbone interact. energy: -1.484 local terms energy: -175.067046 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -630.501562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.501562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.623087 (E_RNA) where: Base-Base interactions energy: -456.035 where: short stacking energy: -175.320 Base-Backbone interact. energy: 0.152 local terms energy: -178.740176 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -571.959921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251715 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.830 local terms energy: -174.607241 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -588.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671670 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -158.360 Base-Backbone interact. energy: 0.500 local terms energy: -169.510896 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -537.944911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148789 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.271 local terms energy: -153.921473 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -544.973788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463186 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -145.019 Base-Backbone interact. energy: -1.233 local terms energy: -161.101723 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -528.717245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791468 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.696 local terms energy: -135.158854 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -497.052508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052030 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.897 local terms energy: -134.465340 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. 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: -483.258696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.258696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773194 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.322 local terms energy: -154.656682 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -669.575168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.575168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.172637 (E_RNA) where: Base-Base interactions energy: -480.815 where: short stacking energy: -188.738 Base-Backbone interact. energy: -1.562 local terms energy: -187.795257 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -614.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.601780 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -165.218 Base-Backbone interact. energy: -1.284 local terms energy: -177.259996 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -635.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.186880 (E_RNA) where: Base-Base interactions energy: -462.166 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.984 local terms energy: -176.036124 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038255 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.408 local terms energy: -175.521594 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -556.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.440691 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.674 local terms energy: -157.978053 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 6.201 (S_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: 250 Temperature: 1.150000 Total energy: -554.490980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043777 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -140.228 Base-Backbone interact. energy: 0.161 local terms energy: -157.775382 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -559.224599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406188 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -153.032 Base-Backbone interact. energy: 1.999 local terms energy: -173.407526 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -526.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031389 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.256 local terms energy: -163.363114 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -528.116897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.116897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.112225 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.586 local terms energy: -149.247733 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -471.420585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.420585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828851 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -123.878 Base-Backbone interact. energy: -1.946 local terms energy: -131.362030 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -660.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.559140 (E_RNA) where: Base-Base interactions energy: -473.912 where: short stacking energy: -192.213 Base-Backbone interact. energy: -1.863 local terms energy: -189.784278 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -641.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432753 (E_RNA) where: Base-Base interactions energy: -452.801 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.617 local terms energy: -190.014527 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -603.737454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987822 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -161.127 Base-Backbone interact. energy: -2.554 local terms energy: -179.558631 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 2.250 (S_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: 251 Temperature: 1.050000 Total energy: -589.580242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267797 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -169.994 Base-Backbone interact. energy: -1.545 local terms energy: -177.331441 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -563.506402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966237 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.652 local terms energy: -171.284026 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -563.430611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987580 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.922 local terms energy: -168.223135 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.557 (S_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: 251 Temperature: 1.200000 Total energy: -564.095813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798584 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -161.306 Base-Backbone interact. energy: -1.369 local terms energy: -156.619904 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -555.024981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519470 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.156 local terms energy: -151.294274 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -506.613081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.613081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480265 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.943 local terms energy: -124.953475 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -505.549228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.549228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709641 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.448 local terms energy: -140.559760 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -648.323443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.323443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.725431 (E_RNA) where: Base-Base interactions energy: -460.568 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.796 local terms energy: -189.361660 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -651.457556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.457556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.574001 (E_RNA) where: Base-Base interactions energy: -464.335 where: short stacking energy: -186.104 Base-Backbone interact. energy: -1.902 local terms energy: -185.337762 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -589.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819747 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.591 local terms energy: -169.404158 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -570.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533192 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -153.824 Base-Backbone interact. energy: -1.216 local terms energy: -154.533622 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -590.102046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081354 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.961 local terms energy: -179.207780 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -557.357924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270205 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.214 local terms energy: -163.089153 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -553.220392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762875 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -145.017 Base-Backbone interact. energy: -1.856 local terms energy: -156.483432 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -541.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818050 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -150.444 Base-Backbone interact. energy: 1.147 local terms energy: -149.351276 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -520.619349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.619349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812542 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -149.291 Base-Backbone interact. energy: -1.037 local terms energy: -149.463668 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.193 (S_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: 252 Temperature: 1.350000 Total energy: -500.266322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.270165 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -139.801 Base-Backbone interact. energy: 0.593 local terms energy: -139.491073 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -645.507894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.507894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.834884 (E_RNA) where: Base-Base interactions energy: -464.238 where: short stacking energy: -191.800 Base-Backbone interact. energy: -1.841 local terms energy: -182.756132 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -652.369249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.369249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.923778 (E_RNA) where: Base-Base interactions energy: -468.254 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.270 local terms energy: -184.399616 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -584.204634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039280 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.481 local terms energy: -161.251918 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -597.612472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661357 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -167.194 Base-Backbone interact. energy: 0.410 local terms energy: -178.217589 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.230049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379874 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -163.720 Base-Backbone interact. energy: 0.390 local terms energy: -160.548687 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -568.436020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.436020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.096505 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -152.641 Base-Backbone interact. energy: 1.455 local terms energy: -162.133256 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -541.385192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.385192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244750 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.830 local terms energy: -156.617364 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -551.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904481 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -154.542 Base-Backbone interact. energy: -1.993 local terms energy: -159.793833 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -501.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096714 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -140.493 Base-Backbone interact. energy: -1.615 local terms energy: -138.715279 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -491.952867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.952867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.270539 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -137.726 Base-Backbone interact. energy: 0.195 local terms energy: -140.459756 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -658.949428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.949428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.729154 (E_RNA) where: Base-Base interactions energy: -477.761 where: short stacking energy: -189.993 Base-Backbone interact. energy: 0.374 local terms energy: -184.342848 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -630.831835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.831835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.199141 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -161.409 Base-Backbone interact. energy: -1.855 local terms energy: -177.395307 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -609.143792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687058 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -169.921 Base-Backbone interact. energy: -1.503 local terms energy: -185.286351 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -612.587668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.587668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746321 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -173.875 Base-Backbone interact. energy: -1.376 local terms energy: -167.891358 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -562.193042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698956 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -150.658 Base-Backbone interact. energy: 2.615 local terms energy: -167.413275 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -570.573620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669241 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.316 local terms energy: -169.159548 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -554.955651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084612 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -163.503 Base-Backbone interact. energy: 0.591 local terms energy: -162.065359 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. 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: -500.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071374 (E_RNA) where: Base-Base interactions energy: -357.163 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.768 local terms energy: -148.140483 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -514.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046679 (E_RNA) where: Base-Base interactions energy: -355.685 where: short stacking energy: -131.650 Base-Backbone interact. energy: -2.054 local terms energy: -158.307326 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -500.800309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785626 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -139.006 Base-Backbone interact. energy: 0.462 local terms energy: -134.358649 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -661.055292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.055292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629870 (E_RNA) where: Base-Base interactions energy: -468.536 where: short stacking energy: -186.740 Base-Backbone interact. energy: 1.084 local terms energy: -196.177806 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -597.036971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982717 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.317 Base-Backbone interact. energy: 1.125 local terms energy: -177.294514 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -613.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.198301 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -172.297 Base-Backbone interact. energy: 0.567 local terms energy: -175.764772 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -576.448509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127087 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -157.994 Base-Backbone interact. energy: -3.213 local terms energy: -172.919660 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.778529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652067 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -168.426 Base-Backbone interact. energy: -1.263 local terms energy: -168.080586 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -554.338633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.338633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159973 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -152.798 Base-Backbone interact. energy: 5.554 local terms energy: -153.387786 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.821 (S_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: 255 Temperature: 1.200000 Total energy: -536.892985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640237 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.913 local terms energy: -156.884598 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -522.238820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.238820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738058 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.706 local terms energy: -150.443312 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 3.499 (S_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: -510.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164853 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -131.057 Base-Backbone interact. energy: -1.413 local terms energy: -143.635485 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -501.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743994 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -138.811 Base-Backbone interact. energy: 1.416 local terms energy: -155.497192 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -661.086687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.086687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.304923 (E_RNA) where: Base-Base interactions energy: -468.692 where: short stacking energy: -191.741 Base-Backbone interact. energy: -0.863 local terms energy: -193.749731 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -619.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.301274 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -167.724 Base-Backbone interact. energy: -2.249 local terms energy: -188.717821 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -605.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872072 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -173.423 Base-Backbone interact. energy: -1.266 local terms energy: -157.578381 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -577.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.220824 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.538 local terms energy: -159.970372 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -564.561140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210265 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -149.445 Base-Backbone interact. energy: 0.742 local terms energy: -162.408365 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -545.764286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594624 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -152.990 Base-Backbone interact. energy: -1.138 local terms energy: -154.935099 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 3.830 (S_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: 256 Temperature: 1.200000 Total energy: -563.427689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748881 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.903 local terms energy: -155.806089 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -531.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539841 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.617 local terms energy: -130.621619 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -479.409413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768589 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -119.348 Base-Backbone interact. energy: 0.103 local terms energy: -132.112130 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -490.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573665 (E_RNA) where: Base-Base interactions energy: -338.623 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.360 local terms energy: -155.590700 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -657.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.069013 (E_RNA) where: Base-Base interactions energy: -469.564 where: short stacking energy: -194.819 Base-Backbone interact. energy: -1.109 local terms energy: -189.396343 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -631.560434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.560434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.437521 (E_RNA) where: Base-Base interactions energy: -452.610 where: short stacking energy: -178.636 Base-Backbone interact. energy: 0.212 local terms energy: -180.039445 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -606.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794763 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -157.062 Base-Backbone interact. energy: -1.422 local terms energy: -187.597152 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -566.927999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348432 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.678 local terms energy: -175.799375 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -567.588880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.588880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167549 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.788 local terms energy: -152.752674 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -548.666451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.488387 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.834 local terms energy: -162.006381 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 2.822 (S_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: 257 Temperature: 1.200000 Total energy: -555.227298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179689 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -155.483 Base-Backbone interact. energy: 0.770 local terms energy: -172.384714 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -537.384091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.346768 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -148.469 Base-Backbone interact. energy: 0.537 local terms energy: -143.898156 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -507.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240036 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.772 local terms energy: -136.814067 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -502.021191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.021191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.541240 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.848 local terms energy: -148.541135 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -664.256216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.124982 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -195.420 Base-Backbone interact. energy: -0.949 local terms energy: -182.313388 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. 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: -619.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.774114 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.143 local terms energy: -180.487020 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.621529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.621529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501451 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -164.907 Base-Backbone interact. energy: 0.122 local terms energy: -185.657842 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -577.636657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539941 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -156.518 Base-Backbone interact. energy: 0.080 local terms energy: -167.633608 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -566.638987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147627 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -142.582 Base-Backbone interact. energy: -1.200 local terms energy: -158.372444 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -563.919510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826874 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.805 local terms energy: -171.386738 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 4.907 (S_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: 258 Temperature: 1.200000 Total energy: -557.053944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741464 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -161.540 Base-Backbone interact. energy: 1.063 local terms energy: -151.229353 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -539.475253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.585576 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -137.474 Base-Backbone interact. energy: 3.886 local terms energy: -171.480147 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -510.651010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380856 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -147.749 Base-Backbone interact. energy: -1.289 local terms energy: -155.727814 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -485.795476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.146548 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -136.483 Base-Backbone interact. energy: 0.903 local terms energy: -133.869979 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -650.343339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.343339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.131137 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -188.996 Base-Backbone interact. energy: -1.179 local terms energy: -187.572529 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.806340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244108 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.825 local terms energy: -167.653415 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -601.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445300 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -172.015 Base-Backbone interact. energy: -1.220 local terms energy: -172.273405 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -562.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.607356 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -162.436 Base-Backbone interact. energy: 1.523 local terms energy: -159.040736 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 2.268 (S_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: -561.084925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803260 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -161.494 Base-Backbone interact. energy: -1.196 local terms energy: -165.494869 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -546.113730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.113730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.735034 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.677 local terms energy: -155.997944 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -536.611946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165148 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.268 local terms energy: -153.869335 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -511.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014915 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -141.724 Base-Backbone interact. energy: 1.189 local terms energy: -137.806624 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -517.991230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535740 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -139.621 Base-Backbone interact. energy: 1.706 local terms energy: -149.267293 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -490.635304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.635304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119637 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -140.747 Base-Backbone interact. energy: 0.226 local terms energy: -133.160591 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -656.987052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.987052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.773841 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -185.746 Base-Backbone interact. energy: -1.561 local terms energy: -187.805317 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -602.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182568 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.105 local terms energy: -177.825010 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -585.826804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337528 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -169.191 Base-Backbone interact. energy: -4.385 local terms energy: -165.917612 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -574.596955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399878 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -168.297 Base-Backbone interact. energy: -2.130 local terms energy: -163.030242 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -551.168536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957966 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.770 local terms energy: -157.364230 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -546.534364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363822 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -152.083 Base-Backbone interact. energy: 0.063 local terms energy: -160.251595 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.829 (S_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: 260 Temperature: 1.200000 Total energy: -541.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513626 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.164 local terms energy: -155.796031 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -506.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931690 (E_RNA) where: Base-Base interactions energy: -350.416 where: short stacking energy: -137.208 Base-Backbone interact. energy: -1.358 local terms energy: -157.157950 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -505.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.915626 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -131.183 Base-Backbone interact. energy: 5.793 local terms energy: -143.586282 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -484.777444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990992 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.506 local terms energy: -133.546292 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -651.076541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.076541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.456472 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -187.530 Base-Backbone interact. energy: -1.695 local terms energy: -188.290916 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -619.599105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.599105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306111 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.118 local terms energy: -182.951760 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -608.082962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691187 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -172.632 Base-Backbone interact. energy: -1.582 local terms energy: -175.930166 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.997202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902317 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -162.420 Base-Backbone interact. energy: -1.464 local terms energy: -169.616007 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -562.531963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104862 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.918 local terms energy: -171.069781 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 1.573 (S_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: 261 Temperature: 1.150000 Total energy: -560.446049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291039 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.737 local terms energy: -170.530994 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -525.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342086 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.689 local terms energy: -161.946653 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -522.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986426 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.199 local terms energy: -153.767225 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -503.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520685 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.021 local terms energy: -142.195816 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -489.153501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688115 (E_RNA) where: Base-Base interactions energy: -350.293 where: short stacking energy: -130.501 Base-Backbone interact. energy: -1.407 local terms energy: -141.988163 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -627.795962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.795962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252225 (E_RNA) where: Base-Base interactions energy: -454.589 where: short stacking energy: -170.617 Base-Backbone interact. energy: 2.097 local terms energy: -176.760902 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -639.158338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.158338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.978351 (E_RNA) where: Base-Base interactions energy: -458.070 where: short stacking energy: -189.917 Base-Backbone interact. energy: -0.127 local terms energy: -185.781065 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -602.658870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271508 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -167.020 Base-Backbone interact. energy: 0.586 local terms energy: -171.221161 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.622005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645027 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -169.453 Base-Backbone interact. energy: 0.801 local terms energy: -156.374349 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -576.827690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431983 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.447 local terms energy: -174.524932 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 1.604 (S_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: 262 Temperature: 1.150000 Total energy: -559.520099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137272 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.432 local terms energy: -157.066853 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 2.617 (S_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: 262 Temperature: 1.200000 Total energy: -558.940595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335517 (E_RNA) where: Base-Base interactions energy: -390.294 where: short stacking energy: -148.999 Base-Backbone interact. energy: 0.179 local terms energy: -170.220714 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -531.135145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690747 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -136.270 Base-Backbone interact. energy: 0.769 local terms energy: -169.334897 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -508.398748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751539 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.341 local terms energy: -141.873328 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -472.886932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.115913 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -130.300 Base-Backbone interact. energy: 0.570 local terms energy: -133.840707 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -627.392862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.392862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.899714 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -172.127 Base-Backbone interact. energy: 0.324 local terms energy: -178.169384 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -617.859437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.859437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.570964 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -167.183 Base-Backbone interact. energy: 1.844 local terms energy: -175.157645 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -644.990723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.990723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.787267 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -179.731 Base-Backbone interact. energy: 0.616 local terms energy: -195.013524 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -603.653165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455139 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -168.968 Base-Backbone interact. energy: -1.575 local terms energy: -177.880355 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.587082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541098 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -160.952 Base-Backbone interact. energy: 0.440 local terms energy: -176.241520 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 2.954 (S_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: 263 Temperature: 1.150000 Total energy: -559.769825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544768 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -143.809 Base-Backbone interact. energy: -1.177 local terms energy: -180.877237 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 3.775 (S_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: 263 Temperature: 1.200000 Total energy: -531.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300619 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -142.107 Base-Backbone interact. energy: 1.347 local terms energy: -153.966897 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -528.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568675 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.193 local terms energy: -156.600712 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -493.699956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847277 (E_RNA) where: Base-Base interactions energy: -355.238 where: short stacking energy: -136.378 Base-Backbone interact. energy: 0.502 local terms energy: -142.111636 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 3.147 (S_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: -480.644874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.644874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.724971 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.158 local terms energy: -132.711919 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -657.305293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.305293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.818834 (E_RNA) where: Base-Base interactions energy: -481.045 where: short stacking energy: -178.455 Base-Backbone interact. energy: -1.453 local terms energy: -175.320765 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -608.082698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843998 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.956 local terms energy: -173.699355 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -633.477660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.477660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.148206 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -170.824 Base-Backbone interact. energy: -2.539 local terms energy: -180.581811 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -582.697731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367784 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -155.494 Base-Backbone interact. energy: 0.143 local terms energy: -164.648358 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -588.239958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683678 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.574 local terms energy: -166.041794 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 3.444 (S_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: 264 Temperature: 1.150000 Total energy: -553.563575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961598 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.339 local terms energy: -153.683350 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -532.782769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046055 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -145.726 Base-Backbone interact. energy: -1.549 local terms energy: -158.240748 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -537.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.021279 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -136.603 Base-Backbone interact. energy: -1.860 local terms energy: -164.900767 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -489.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578350 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.639 local terms energy: -147.279542 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -479.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.333781 (E_RNA) where: Base-Base interactions energy: -348.618 where: short stacking energy: -129.898 Base-Backbone interact. energy: -1.232 local terms energy: -131.484372 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -649.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229596 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -176.459 Base-Backbone interact. energy: -1.103 local terms energy: -179.257784 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -615.931531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.580656 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -168.605 Base-Backbone interact. energy: 1.126 local terms energy: -185.430233 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -637.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.803629 (E_RNA) where: Base-Base interactions energy: -463.300 where: short stacking energy: -178.198 Base-Backbone interact. energy: 4.743 local terms energy: -179.246096 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -590.611009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.611009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797201 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.881 local terms energy: -181.769237 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -566.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744488 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -155.316 Base-Backbone interact. energy: 1.100 local terms energy: -157.639371 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.181 (S_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: 265 Temperature: 1.150000 Total energy: -548.694830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484882 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -145.503 Base-Backbone interact. energy: -3.622 local terms energy: -164.882562 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -532.807693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928659 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -147.558 Base-Backbone interact. energy: -2.305 local terms energy: -152.811555 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -533.030848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603154 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -156.131 Base-Backbone interact. energy: -1.323 local terms energy: -146.699463 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 1.572 (S_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: -513.155204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.155204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365849 (E_RNA) where: Base-Base interactions energy: -359.857 where: short stacking energy: -141.657 Base-Backbone interact. energy: -1.016 local terms energy: -156.493364 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -477.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028851 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -126.821 Base-Backbone interact. energy: 0.186 local terms energy: -132.781619 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -629.387802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.387802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551899 (E_RNA) where: Base-Base interactions energy: -464.108 where: short stacking energy: -166.021 Base-Backbone interact. energy: -1.421 local terms energy: -165.022264 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -613.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.747376 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -158.296 Base-Backbone interact. energy: 0.354 local terms energy: -187.675665 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -616.267754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264533 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -175.824 Base-Backbone interact. energy: -1.808 local terms energy: -172.234015 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.625483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814925 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -180.828 Base-Backbone interact. energy: -0.718 local terms energy: -171.263544 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 2.189 (S_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: 266 Temperature: 1.100000 Total energy: -575.794587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861982 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -158.085 Base-Backbone interact. energy: -1.940 local terms energy: -155.897748 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.303877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287173 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -137.175 Base-Backbone interact. energy: 2.506 local terms energy: -170.107475 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -555.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222633 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -148.960 Base-Backbone interact. energy: -1.251 local terms energy: -144.535798 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -523.286945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.286945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727424 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -148.460 Base-Backbone interact. energy: 0.879 local terms energy: -165.733292 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -492.140192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.140192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.931746 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -138.638 Base-Backbone interact. energy: -1.955 local terms energy: -130.382163 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -467.220543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.031333 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -123.804 Base-Backbone interact. energy: 2.423 local terms energy: -129.982409 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -644.516770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.516770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.815658 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.669 local terms energy: -169.230347 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -632.244215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.244215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734779 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -182.598 Base-Backbone interact. energy: -2.375 local terms energy: -176.746134 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -604.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671944 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.641 local terms energy: -168.580192 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -610.851098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856755 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -167.495 Base-Backbone interact. energy: -1.316 local terms energy: -184.000525 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 4.006 (S_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: -564.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432822 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -155.571 Base-Backbone interact. energy: -1.194 local terms energy: -169.004585 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -562.217369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301903 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -157.683 Base-Backbone interact. energy: -1.638 local terms energy: -170.816513 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 2.085 (S_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: 267 Temperature: 1.200000 Total energy: -536.018209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716939 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.915 local terms energy: -149.996358 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -507.986921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363184 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -139.995 Base-Backbone interact. energy: 0.033 local terms energy: -140.781038 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -524.243960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289086 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -149.319 Base-Backbone interact. energy: -1.213 local terms energy: -156.942014 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -479.714360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.378907 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.005 local terms energy: -139.141592 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -650.023649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.023649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.166549 (E_RNA) where: Base-Base interactions energy: -477.193 where: short stacking energy: -172.467 Base-Backbone interact. energy: -2.725 local terms energy: -171.248360 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -648.479875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.479875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.347818 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -179.794 Base-Backbone interact. energy: -2.652 local terms energy: -190.870036 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -620.410706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.185588 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -170.315 Base-Backbone interact. energy: -2.745 local terms energy: -181.133800 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -603.395817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521562 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -159.627 Base-Backbone interact. energy: 1.275 local terms energy: -178.325298 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 1.126 (S_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: 268 Temperature: 1.100000 Total energy: -564.089982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374746 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -153.547 Base-Backbone interact. energy: 0.057 local terms energy: -171.592635 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -532.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570947 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -141.336 Base-Backbone interact. energy: -1.152 local terms energy: -151.456016 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.947 (S_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: 268 Temperature: 1.200000 Total energy: -553.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.971926 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -145.607 Base-Backbone interact. energy: 0.145 local terms energy: -165.044643 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -517.704701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.634970 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -139.614 Base-Backbone interact. energy: -1.327 local terms energy: -148.399299 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -497.863330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.863330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790530 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.225 local terms energy: -141.364336 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -490.965343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.543702 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.990 local terms energy: -133.151091 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -649.128356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.128356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.349291 (E_RNA) where: Base-Base interactions energy: -469.689 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.789 local terms energy: -178.870948 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -654.086304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.086304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502770 (E_RNA) where: Base-Base interactions energy: -454.713 where: short stacking energy: -179.637 Base-Backbone interact. energy: -1.594 local terms energy: -199.196059 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -616.766140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.766140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.826630 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -173.800 Base-Backbone interact. energy: 2.353 local terms energy: -176.057375 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -601.348617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247530 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -170.342 Base-Backbone interact. energy: -2.210 local terms energy: -172.610250 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -566.338259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672255 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.821 local terms energy: -160.090405 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -560.435661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627055 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -147.738 Base-Backbone interact. energy: 0.450 local terms energy: -146.329142 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -529.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962784 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -151.399 Base-Backbone interact. energy: 0.901 local terms energy: -146.061070 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -516.634162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831650 (E_RNA) where: Base-Base interactions energy: -364.764 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.936 local terms energy: -155.131433 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -483.064872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893659 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -128.320 Base-Backbone interact. energy: -1.834 local terms energy: -135.980300 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -489.621577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644596 (E_RNA) where: Base-Base interactions energy: -351.439 where: short stacking energy: -130.632 Base-Backbone interact. energy: 3.957 local terms energy: -145.163146 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -656.757399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.757399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.072994 (E_RNA) where: Base-Base interactions energy: -479.157 where: short stacking energy: -187.720 Base-Backbone interact. energy: -1.453 local terms energy: -176.462903 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -632.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.662219 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -177.814 Base-Backbone interact. energy: -1.995 local terms energy: -190.751986 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -627.260987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.260987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.560097 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -180.689 Base-Backbone interact. energy: -0.326 local terms energy: -174.976197 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -594.137005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946573 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -161.085 Base-Backbone interact. energy: 0.233 local terms energy: -170.245607 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163557 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -155.089 Base-Backbone interact. energy: -1.001 local terms energy: -182.405426 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.939 (S_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: 270 Temperature: 1.150000 Total energy: -567.054346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546101 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -148.827 Base-Backbone interact. energy: -1.873 local terms energy: -159.551069 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -546.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880717 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -152.750 Base-Backbone interact. energy: -1.010 local terms energy: -164.180999 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -533.152300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994993 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -145.716 Base-Backbone interact. energy: 0.559 local terms energy: -153.042928 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -493.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230823 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.616 local terms energy: -149.312552 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 2.925 (S_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: 270 Temperature: 1.350000 Total energy: -487.080019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792700 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.956 local terms energy: -145.370147 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -640.378078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.378078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.565435 (E_RNA) where: Base-Base interactions energy: -477.135 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.841 local terms energy: -162.589384 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -636.012242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.012242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602579 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -174.744 Base-Backbone interact. energy: -2.597 local terms energy: -178.332686 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -639.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.644770 (E_RNA) where: Base-Base interactions energy: -454.071 where: short stacking energy: -179.891 Base-Backbone interact. energy: -0.134 local terms energy: -189.439792 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119045 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.414 local terms energy: -162.211921 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.601013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933269 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.663 local terms energy: -162.919711 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -539.464736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.464736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782447 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.117 local terms energy: -165.680978 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -551.334495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544448 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -148.936 Base-Backbone interact. energy: -1.212 local terms energy: -151.992160 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -514.648693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278468 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.131 local terms energy: -142.918392 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -522.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849881 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.812 local terms energy: -149.282661 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -493.136639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.171482 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.736 local terms energy: -150.254002 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -646.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277360 (E_RNA) where: Base-Base interactions energy: -461.847 where: short stacking energy: -177.043 Base-Backbone interact. energy: 0.878 local terms energy: -186.308039 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -627.824843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.824843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.781407 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.822 local terms energy: -181.313446 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 1.957 (S_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: 272 Temperature: 1.000000 Total energy: -626.417186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.417186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.201013 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -173.057 Base-Backbone interact. energy: -2.435 local terms energy: -183.749501 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.664695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641160 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.277 local terms energy: -180.761367 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 3.976 (S_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: 272 Temperature: 1.100000 Total energy: -558.452007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251444 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.465 local terms energy: -165.642426 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616879 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.438 local terms energy: -171.818854 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -544.895723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077708 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.174 local terms energy: -148.118280 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -519.145201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720504 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.918 local terms energy: -148.680531 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -505.317362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.317362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280036 (E_RNA) where: Base-Base interactions energy: -370.475 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.576 local terms energy: -136.229618 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 1.963 (S_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: -494.752736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.752736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826283 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.830 local terms energy: -132.628013 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -658.957180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.957180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.361318 (E_RNA) where: Base-Base interactions energy: -473.174 where: short stacking energy: -185.730 Base-Backbone interact. energy: -1.070 local terms energy: -185.117136 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -623.822817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.822817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.039435 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.863 local terms energy: -176.976822 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -622.954154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.954154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.801966 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -180.437 Base-Backbone interact. energy: 0.100 local terms energy: -185.396591 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.143364 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -150.747 Base-Backbone interact. energy: 0.388 local terms energy: -169.941058 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -561.283716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796922 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.924 local terms energy: -162.829007 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -569.368076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028375 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.180 local terms energy: -162.834589 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -563.195985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704475 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.885 local terms energy: -166.813613 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -521.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.114396 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -161.034 Base-Backbone interact. energy: 0.825 local terms energy: -146.679819 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. 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: -477.288470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374104 (E_RNA) where: Base-Base interactions energy: -335.228 where: short stacking energy: -132.519 Base-Backbone interact. energy: -1.031 local terms energy: -145.115252 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 4.086 (S_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: -512.965298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778984 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -136.522 Base-Backbone interact. energy: 0.387 local terms energy: -153.425675 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -652.052618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.052618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.982734 (E_RNA) where: Base-Base interactions energy: -456.977 where: short stacking energy: -177.571 Base-Backbone interact. energy: -1.021 local terms energy: -194.984200 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -636.486198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.486198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.661508 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -167.723 Base-Backbone interact. energy: -1.311 local terms energy: -180.351057 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -625.705112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.705112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632864 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.853 local terms energy: -181.328806 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 1.928 (S_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: 274 Temperature: 1.050000 Total energy: -581.771440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122504 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -161.339 Base-Backbone interact. energy: 1.834 local terms energy: -177.463677 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -573.829913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387145 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -166.907 Base-Backbone interact. energy: -1.280 local terms energy: -168.738112 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.481723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412959 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.032 local terms energy: -168.268187 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -526.873192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.361952 (E_RNA) where: Base-Base interactions energy: -372.750 where: short stacking energy: -141.323 Base-Backbone interact. energy: -1.749 local terms energy: -153.862962 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -535.904770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629311 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -138.523 Base-Backbone interact. energy: 0.028 local terms energy: -156.307707 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -520.561872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339605 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -140.102 Base-Backbone interact. energy: -1.226 local terms energy: -138.434687 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. 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: -466.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.517169 (E_RNA) where: Base-Base interactions energy: -332.220 where: short stacking energy: -121.980 Base-Backbone interact. energy: -1.482 local terms energy: -138.815610 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -650.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.479437 (E_RNA) where: Base-Base interactions energy: -466.306 where: short stacking energy: -177.587 Base-Backbone interact. energy: 0.549 local terms energy: -185.722460 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -635.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.287841 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -181.375 Base-Backbone interact. energy: -0.834 local terms energy: -187.067573 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -624.113189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.113189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.651823 (E_RNA) where: Base-Base interactions energy: -455.768 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.981 local terms energy: -167.902401 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -566.058407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538346 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -159.822 Base-Backbone interact. energy: -2.669 local terms energy: -160.571332 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -560.677568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374244 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.620 local terms energy: -160.248434 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -556.698318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.967302 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -146.239 Base-Backbone interact. energy: 0.750 local terms energy: -141.394183 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.813264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190362 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.748 local terms energy: -144.877270 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -516.142585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.142585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328549 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.300 local terms energy: -149.498318 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -524.666167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.666167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.533346 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.241 local terms energy: -158.483841 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -485.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175152 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -139.476 Base-Backbone interact. energy: -1.318 local terms energy: -143.501216 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -649.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.328352 (E_RNA) where: Base-Base interactions energy: -461.388 where: short stacking energy: -189.086 Base-Backbone interact. energy: -1.174 local terms energy: -189.766168 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -655.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.450172 (E_RNA) where: Base-Base interactions energy: -474.605 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.921 local terms energy: -179.924557 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -627.749562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.749562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.954194 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -165.589 Base-Backbone interact. energy: -1.215 local terms energy: -194.139872 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -569.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230319 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -160.083 Base-Backbone interact. energy: -1.186 local terms energy: -170.652458 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 4.014 (S_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: 276 Temperature: 1.100000 Total energy: -559.547356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.547356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576236 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.445 local terms energy: -162.799585 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. 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: -554.894794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335893 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -145.416 Base-Backbone interact. energy: -1.291 local terms energy: -152.979691 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -525.391327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.391327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708576 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.216 local terms energy: -141.136201 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -516.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255515 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.412 local terms energy: -147.995169 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -524.276304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.276304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776062 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.524 local terms energy: -141.802676 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -498.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478390 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -154.516 Base-Backbone interact. energy: -1.115 local terms energy: -132.188134 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -640.542187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.060626 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -186.282 Base-Backbone interact. energy: 0.414 local terms energy: -193.040697 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -650.340897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.340897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.357769 (E_RNA) where: Base-Base interactions energy: -465.369 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.169 local terms energy: -185.819910 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -624.640174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.067844 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -164.176 Base-Backbone interact. energy: -1.375 local terms energy: -173.703957 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -576.024654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426886 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -148.461 Base-Backbone interact. energy: 1.959 local terms energy: -171.277410 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 2.402 (S_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: -577.912234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902464 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.974 local terms energy: -177.221015 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -547.445246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.462046 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -158.256 Base-Backbone interact. energy: -2.330 local terms energy: -150.145073 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -552.194020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801111 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -149.306 Base-Backbone interact. energy: 0.013 local terms energy: -165.478784 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -523.839986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213416 (E_RNA) where: Base-Base interactions energy: -373.985 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.313 local terms energy: -151.915565 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -518.838289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.838289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116158 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -145.540 Base-Backbone interact. energy: -1.099 local terms energy: -156.368287 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -518.243788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.243788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082458 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.521 local terms energy: -163.468602 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -646.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.659648 (E_RNA) where: Base-Base interactions energy: -467.754 where: short stacking energy: -181.273 Base-Backbone interact. energy: -1.807 local terms energy: -178.097942 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -639.196035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.196035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.923561 (E_RNA) where: Base-Base interactions energy: -454.353 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.141 local terms energy: -185.429851 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -609.033836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719746 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -155.406 Base-Backbone interact. energy: -2.210 local terms energy: -170.265733 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -572.489891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214304 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.575 local terms energy: -173.797481 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -555.006111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497298 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -160.036 Base-Backbone interact. energy: -2.632 local terms energy: -151.053641 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.491 (S_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: 278 Temperature: 1.150000 Total energy: -539.632610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271670 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -150.781 Base-Backbone interact. energy: -1.249 local terms energy: -161.861652 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 3.639 (S_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: 278 Temperature: 1.200000 Total energy: -535.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304118 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -131.290 Base-Backbone interact. energy: 0.242 local terms energy: -155.258636 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -535.597424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.342178 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -139.745 Base-Backbone interact. energy: -1.203 local terms energy: -155.688580 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -512.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607398 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.427 local terms energy: -142.800430 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -492.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555852 (E_RNA) where: Base-Base interactions energy: -354.760 where: short stacking energy: -134.570 Base-Backbone interact. energy: 3.150 local terms energy: -142.945693 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -647.775976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.775976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.565315 (E_RNA) where: Base-Base interactions energy: -459.414 where: short stacking energy: -186.104 Base-Backbone interact. energy: -0.784 local terms energy: -188.367406 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -636.958857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.352015 (E_RNA) where: Base-Base interactions energy: -458.941 where: short stacking energy: -170.607 Base-Backbone interact. energy: -1.125 local terms energy: -178.285994 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -638.594936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.442503 (E_RNA) where: Base-Base interactions energy: -459.102 where: short stacking energy: -178.854 Base-Backbone interact. energy: 0.112 local terms energy: -180.453345 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -570.392404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489160 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.256 local terms energy: -171.882165 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -540.573764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068575 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -147.815 Base-Backbone interact. energy: 1.428 local terms energy: -159.968244 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -559.757800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833751 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -155.888 Base-Backbone interact. energy: -1.464 local terms energy: -162.158724 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -535.641172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512790 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.736 local terms energy: -161.920102 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -533.493966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.133734 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.903 local terms energy: -160.041372 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.787966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.787966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.535323 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -142.801 Base-Backbone interact. energy: 3.513 local terms energy: -140.922076 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.918161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.731979 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -137.218 Base-Backbone interact. energy: -1.319 local terms energy: -136.636207 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -639.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.847688 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -181.317 Base-Backbone interact. energy: -1.259 local terms energy: -185.502945 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -642.548533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.548533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.034687 (E_RNA) where: Base-Base interactions energy: -473.630 where: short stacking energy: -175.367 Base-Backbone interact. energy: 1.142 local terms energy: -170.546912 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -634.129381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.129381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.704760 (E_RNA) where: Base-Base interactions energy: -464.351 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.940 local terms energy: -169.413777 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -569.323864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269294 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -160.895 Base-Backbone interact. energy: 0.096 local terms energy: -169.892256 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -562.052401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090782 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.745 local terms energy: -169.007868 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 1.038 (S_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: 280 Temperature: 1.150000 Total energy: -541.608440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587627 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -152.540 Base-Backbone interact. energy: -2.014 local terms energy: -145.914128 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -511.811643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924674 (E_RNA) where: Base-Base interactions energy: -361.499 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.537 local terms energy: -154.889378 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -521.480879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328064 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -135.375 Base-Backbone interact. energy: 1.229 local terms energy: -149.757527 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -488.624827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776651 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -135.656 Base-Backbone interact. energy: 0.405 local terms energy: -140.031557 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. 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: -488.446945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950908 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -147.274 Base-Backbone interact. energy: 3.378 local terms energy: -138.456158 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -643.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.365916 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -181.737 Base-Backbone interact. energy: -0.084 local terms energy: -182.861028 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -644.730364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.730364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.306920 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -167.288 Base-Backbone interact. energy: -1.480 local terms energy: -183.954485 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -628.097830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.097830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.551879 (E_RNA) where: Base-Base interactions energy: -461.461 where: short stacking energy: -170.926 Base-Backbone interact. energy: 1.245 local terms energy: -168.335283 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -564.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842835 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -163.710 Base-Backbone interact. energy: 1.862 local terms energy: -166.891708 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -576.525775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288116 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.601 local terms energy: -167.302827 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 4.762 (S_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: 281 Temperature: 1.150000 Total energy: -531.040150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.040150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550006 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.871 local terms energy: -151.769835 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -528.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514493 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.496 local terms energy: -153.899425 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -550.621339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175257 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.545 local terms energy: -162.099739 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 7.554 (S_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: -485.988174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.988174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612262 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -143.087 Base-Backbone interact. energy: -2.092 local terms energy: -139.011998 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. 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: -461.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014831 (E_RNA) where: Base-Base interactions energy: -348.620 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.860 local terms energy: -115.535196 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. 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: -653.834372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.102028 (E_RNA) where: Base-Base interactions energy: -470.004 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.310 local terms energy: -183.788493 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -636.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.437186 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.849 local terms energy: -190.942294 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -622.613958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.613958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.009389 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -162.673 Base-Backbone interact. energy: -1.496 local terms energy: -181.271005 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -586.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053128 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.708 local terms energy: -158.029033 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -560.997163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435855 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -148.439 Base-Backbone interact. energy: 1.322 local terms energy: -164.600969 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.449404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608628 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -162.829 Base-Backbone interact. energy: -1.068 local terms energy: -178.520730 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -566.490263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931398 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -151.472 Base-Backbone interact. energy: 0.998 local terms energy: -155.592854 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -535.456035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783266 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -150.702 Base-Backbone interact. energy: -1.094 local terms energy: -160.860081 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -507.106944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164529 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -138.092 Base-Backbone interact. energy: 5.264 local terms energy: -146.172393 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 5.058 (S_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: -500.379853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.600971 (E_RNA) where: Base-Base interactions energy: -372.207 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.541 local terms energy: -128.853790 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -646.501509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.501509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.100690 (E_RNA) where: Base-Base interactions energy: -470.989 where: short stacking energy: -176.409 Base-Backbone interact. energy: -1.952 local terms energy: -174.160119 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -652.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.952346 (E_RNA) where: Base-Base interactions energy: -472.563 where: short stacking energy: -182.393 Base-Backbone interact. energy: -1.023 local terms energy: -180.366000 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -625.857213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.857213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.740517 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -163.975 Base-Backbone interact. energy: -1.075 local terms energy: -181.907278 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -608.801890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.578437 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -161.331 Base-Backbone interact. energy: -1.686 local terms energy: -167.115117 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -572.271997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570947 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.155 local terms energy: -175.539815 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -556.194297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201441 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.798 local terms energy: -153.432868 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -540.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307064 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -149.459 Base-Backbone interact. energy: -1.175 local terms energy: -148.741020 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -521.955982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.985910 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -141.820 Base-Backbone interact. energy: 1.351 local terms energy: -154.992043 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -531.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163748 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.867 local terms energy: -159.188492 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 5.176 (S_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: -498.364977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860435 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.679 local terms energy: -144.417662 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -661.737454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.737454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.644826 (E_RNA) where: Base-Base interactions energy: -476.315 where: short stacking energy: -192.972 Base-Backbone interact. energy: -1.676 local terms energy: -184.653886 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -645.902935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.902935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.845767 (E_RNA) where: Base-Base interactions energy: -471.450 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.603 local terms energy: -174.792424 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -627.332230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.332230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.095627 (E_RNA) where: Base-Base interactions energy: -454.007 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.346 local terms energy: -173.742618 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -607.488028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065717 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.567 local terms energy: -171.599922 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -561.159573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819797 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -167.064 Base-Backbone interact. energy: -1.252 local terms energy: -163.780768 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -553.760802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744092 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -148.205 Base-Backbone interact. energy: 2.050 local terms energy: -165.157297 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -556.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719666 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.961 local terms energy: -171.364651 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -516.119692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.119692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459184 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -147.677 Base-Backbone interact. energy: 1.483 local terms energy: -153.500019 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 2.339 (S_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: -483.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.384335 (E_RNA) where: Base-Base interactions energy: -350.551 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.503 local terms energy: -134.330430 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -497.644762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834335 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.207 local terms energy: -138.494463 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -659.400514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.400514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.619566 (E_RNA) where: Base-Base interactions energy: -462.147 where: short stacking energy: -188.378 Base-Backbone interact. energy: -1.371 local terms energy: -200.102050 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -637.944298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.944298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.368772 (E_RNA) where: Base-Base interactions energy: -447.230 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.979 local terms energy: -190.159793 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -626.889225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.889225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.753493 (E_RNA) where: Base-Base interactions energy: -461.940 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.924 local terms energy: -164.889033 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -605.245220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680505 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -171.557 Base-Backbone interact. energy: -1.354 local terms energy: -172.558709 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -552.777311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660862 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -156.644 Base-Backbone interact. energy: 1.020 local terms energy: -169.680158 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -549.704548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006203 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -156.449 Base-Backbone interact. energy: -2.622 local terms energy: -178.706134 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -553.230847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988837 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -150.243 Base-Backbone interact. energy: 0.238 local terms energy: -163.504083 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -508.483332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.483332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.433071 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.767 local terms energy: -139.312636 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 1.950 (S_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: 285 Temperature: 1.300000 Total energy: -486.173554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.173554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234161 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -144.669 Base-Backbone interact. energy: 0.085 local terms energy: -132.487745 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -481.825671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477263 (E_RNA) where: Base-Base interactions energy: -338.635 where: short stacking energy: -137.304 Base-Backbone interact. energy: 1.101 local terms energy: -147.943454 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -649.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.170629 (E_RNA) where: Base-Base interactions energy: -462.479 where: short stacking energy: -173.554 Base-Backbone interact. energy: -1.876 local terms energy: -185.815052 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -654.538548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.609938 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -194.582 Base-Backbone interact. energy: 1.275 local terms energy: -197.690379 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 5.071 (S_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: 286 Temperature: 1.000000 Total energy: -609.619029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010159 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -164.840 Base-Backbone interact. energy: 0.741 local terms energy: -184.477647 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -620.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.482078 (E_RNA) where: Base-Base interactions energy: -448.663 where: short stacking energy: -168.004 Base-Backbone interact. energy: -2.226 local terms energy: -170.592525 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -544.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567682 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -148.041 Base-Backbone interact. energy: -2.146 local terms energy: -164.309234 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -553.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294940 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -142.603 Base-Backbone interact. energy: -1.454 local terms energy: -163.969100 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -511.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920385 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -144.744 Base-Backbone interact. energy: 2.760 local terms energy: -152.126708 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -548.995933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201909 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.354 local terms energy: -161.034909 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.206 (S_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: 286 Temperature: 1.300000 Total energy: -508.440200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.440200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019911 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -140.977 Base-Backbone interact. energy: 1.887 local terms energy: -132.834996 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -488.473388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469156 (E_RNA) where: Base-Base interactions energy: -347.690 where: short stacking energy: -133.018 Base-Backbone interact. energy: 1.010 local terms energy: -143.788386 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -649.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.817554 (E_RNA) where: Base-Base interactions energy: -461.597 where: short stacking energy: -169.162 Base-Backbone interact. energy: -1.306 local terms energy: -186.914965 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -644.783192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.783192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.313762 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -181.117 Base-Backbone interact. energy: -1.482 local terms energy: -195.263603 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 3.531 (S_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: 287 Temperature: 1.000000 Total energy: -609.034855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551886 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.147 local terms energy: -182.993951 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -616.529879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.529879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.789413 (E_RNA) where: Base-Base interactions energy: -458.764 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.240 local terms energy: -157.785215 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -558.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114735 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -160.276 Base-Backbone interact. energy: 1.723 local terms energy: -160.362161 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 1.687 (S_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: 287 Temperature: 1.150000 Total energy: -561.726738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662118 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.997 local terms energy: -161.103950 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -544.712399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167298 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -151.108 Base-Backbone interact. energy: 1.279 local terms energy: -142.428258 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -505.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.117265 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.148 local terms energy: -136.755391 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -505.106046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940781 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.388 local terms energy: -141.423126 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -494.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758995 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.659 local terms energy: -150.651746 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -647.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.238599 (E_RNA) where: Base-Base interactions energy: -452.267 where: short stacking energy: -171.865 Base-Backbone interact. energy: -2.347 local terms energy: -193.624445 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -634.313920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.313920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.238536 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.624 local terms energy: -184.549271 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -598.693943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620170 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.480 local terms energy: -169.111345 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -587.170838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787126 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -158.445 Base-Backbone interact. energy: 0.539 local terms energy: -166.180986 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -564.852522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483942 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -156.428 Base-Backbone interact. energy: -1.180 local terms energy: -162.295423 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -546.116713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521552 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.005 local terms energy: -161.039670 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -519.786176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119851 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.516 local terms energy: -153.268906 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -519.876628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010517 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -147.319 Base-Backbone interact. energy: 4.582 local terms energy: -156.350228 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -506.728092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088703 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.578 local terms energy: -143.359798 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -470.603965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.603965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497157 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -124.158 Base-Backbone interact. energy: 3.640 local terms energy: -134.153475 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -655.909265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.909265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.695935 (E_RNA) where: Base-Base interactions energy: -457.104 where: short stacking energy: -188.847 Base-Backbone interact. energy: -1.260 local terms energy: -198.331748 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -632.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.088839 (E_RNA) where: Base-Base interactions energy: -456.307 where: short stacking energy: -174.107 Base-Backbone interact. energy: -2.919 local terms energy: -173.862978 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -606.127898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598262 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.931 local terms energy: -170.009011 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -600.890780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642608 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -166.259 Base-Backbone interact. energy: 3.290 local terms energy: -167.988721 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -559.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547208 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.379 local terms energy: -156.631163 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -539.038349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.976048 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.625 local terms energy: -161.606386 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -552.668044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565273 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -147.167 Base-Backbone interact. energy: 0.752 local terms energy: -175.110409 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -511.487135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332180 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.280 local terms energy: -150.329569 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -523.762377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358628 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -149.010 Base-Backbone interact. energy: 2.648 local terms energy: -157.153325 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -457.774400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.651930 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.155 local terms energy: -134.494000 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -657.875714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.875714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.162263 (E_RNA) where: Base-Base interactions energy: -466.283 where: short stacking energy: -188.140 Base-Backbone interact. energy: -2.467 local terms energy: -189.411466 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -643.551192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.551192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.608420 (E_RNA) where: Base-Base interactions energy: -466.609 where: short stacking energy: -179.526 Base-Backbone interact. energy: 1.676 local terms energy: -179.675046 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -610.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213994 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -173.462 Base-Backbone interact. energy: 0.601 local terms energy: -175.167963 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.073734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646113 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -162.323 Base-Backbone interact. energy: -1.091 local terms energy: -160.846733 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -553.337472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121695 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -163.135 Base-Backbone interact. energy: 1.885 local terms energy: -159.558649 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.784 (S_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: 290 Temperature: 1.150000 Total energy: -542.260030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503198 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.918 local terms energy: -151.211229 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -569.383403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428642 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.623 local terms energy: -155.538899 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -532.648827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793579 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -141.277 Base-Backbone interact. energy: -1.244 local terms energy: -159.060181 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -502.058184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993111 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -133.611 Base-Backbone interact. energy: 1.083 local terms energy: -148.860202 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -468.164411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.330734 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -118.263 Base-Backbone interact. energy: -1.325 local terms energy: -121.675648 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -656.678258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.005960 (E_RNA) where: Base-Base interactions energy: -476.391 where: short stacking energy: -200.288 Base-Backbone interact. energy: -1.192 local terms energy: -179.423361 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -645.525663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.525663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.672248 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -176.823 Base-Backbone interact. energy: -2.161 local terms energy: -185.354111 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -631.314793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.314793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835211 (E_RNA) where: Base-Base interactions energy: -455.313 where: short stacking energy: -177.589 Base-Backbone interact. energy: -0.253 local terms energy: -176.269270 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -590.208309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669119 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.167 local terms energy: -176.085895 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -566.826894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074908 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -157.978 Base-Backbone interact. energy: -2.487 local terms energy: -154.145632 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -600.700381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148316 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -163.272 Base-Backbone interact. energy: 1.619 local terms energy: -162.536566 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -530.077823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625006 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.464 local terms energy: -143.686332 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -496.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656667 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -133.367 Base-Backbone interact. energy: -2.052 local terms energy: -139.048573 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -496.368492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.086757 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.255 local terms energy: -149.858207 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -476.499268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.063787 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.294 local terms energy: -116.075380 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: 0.089 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -659.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.266783 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.653 local terms energy: -183.859162 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -645.282970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.282970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.618117 (E_RNA) where: Base-Base interactions energy: -461.555 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.194 local terms energy: -185.868635 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -606.138323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641351 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.004 local terms energy: -173.079066 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -602.919387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353717 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -168.032 Base-Backbone interact. energy: 0.542 local terms energy: -177.533747 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -595.039243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832768 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -173.827 Base-Backbone interact. energy: -2.127 local terms energy: -154.180303 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -549.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136423 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -142.471 Base-Backbone interact. energy: -1.158 local terms energy: -170.950939 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 3.452 (S_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: 292 Temperature: 1.200000 Total energy: -532.091224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937019 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -147.053 Base-Backbone interact. energy: 0.591 local terms energy: -149.308129 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -525.655241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952195 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -147.551 Base-Backbone interact. energy: -1.062 local terms energy: -153.394491 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -484.987159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301291 (E_RNA) where: Base-Base interactions energy: -356.374 where: short stacking energy: -130.149 Base-Backbone interact. energy: -1.592 local terms energy: -128.335737 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -509.913956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333843 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.465 local terms energy: -135.787890 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -660.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.582377 (E_RNA) where: Base-Base interactions energy: -480.860 where: short stacking energy: -179.573 Base-Backbone interact. energy: -0.379 local terms energy: -179.343482 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -602.890538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623080 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.343 local terms energy: -176.778439 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 1.733 (S_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: 293 Temperature: 1.000000 Total energy: -636.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.691195 (E_RNA) where: Base-Base interactions energy: -462.912 where: short stacking energy: -178.210 Base-Backbone interact. energy: -2.562 local terms energy: -172.216754 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 1.095 (S_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: 293 Temperature: 1.050000 Total energy: -587.053538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767774 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -157.724 Base-Backbone interact. energy: 1.577 local terms energy: -182.303468 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -581.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593118 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -167.211 Base-Backbone interact. energy: 1.802 local terms energy: -165.110826 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -550.331829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052957 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.998 local terms energy: -155.538626 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 1.721 (S_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: 293 Temperature: 1.200000 Total energy: -519.049368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.049368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.840102 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -148.481 Base-Backbone interact. energy: -1.376 local terms energy: -146.779064 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -522.214373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462348 (E_RNA) where: Base-Base interactions energy: -364.262 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.697 local terms energy: -158.503342 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -538.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530137 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -144.782 Base-Backbone interact. energy: 0.615 local terms energy: -153.633668 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -479.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274167 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.838 local terms energy: -134.861219 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -648.497704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.497704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.910473 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.672 local terms energy: -188.343739 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -634.700398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.734924 (E_RNA) where: Base-Base interactions energy: -456.309 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.168 local terms energy: -179.257978 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -635.915970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.915970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.273353 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -177.918 Base-Backbone interact. energy: -1.543 local terms energy: -175.140295 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.284514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042141 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.523 local terms energy: -174.747607 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -530.738675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153834 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -157.541 Base-Backbone interact. energy: 0.304 local terms energy: -164.489307 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -561.044199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050438 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -142.965 Base-Backbone interact. energy: 0.450 local terms energy: -164.819385 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -535.991612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.940869 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -150.800 Base-Backbone interact. energy: -1.470 local terms energy: -143.018206 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -510.135122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715226 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.393 local terms energy: -142.458295 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -533.214054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974900 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -155.330 Base-Backbone interact. energy: -1.364 local terms energy: -151.239833 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -487.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.332519 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.877 local terms energy: -148.172378 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -647.062557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.264798 (E_RNA) where: Base-Base interactions energy: -468.399 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.467 local terms energy: -179.399177 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -630.303027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.303027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.092037 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -165.146 Base-Backbone interact. energy: -2.227 local terms energy: -176.253595 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -627.964437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.964437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.257000 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -176.543 Base-Backbone interact. energy: 0.835 local terms energy: -181.565923 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 2.293 (S_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: 295 Temperature: 1.050000 Total energy: -596.475035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788434 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -167.536 Base-Backbone interact. energy: 3.604 local terms energy: -173.713089 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -536.261588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300199 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.549 local terms energy: -174.137251 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -554.466455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652909 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -149.643 Base-Backbone interact. energy: 0.710 local terms energy: -169.123500 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -554.991589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269353 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -151.621 Base-Backbone interact. energy: -1.929 local terms energy: -153.483458 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -530.236729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786193 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.679 local terms energy: -145.495056 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -489.070114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.298890 (E_RNA) where: Base-Base interactions energy: -339.246 where: short stacking energy: -134.167 Base-Backbone interact. energy: 0.787 local terms energy: -153.840030 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -534.907290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.297871 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -148.788 Base-Backbone interact. energy: 0.125 local terms energy: -153.018357 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -643.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.493757 (E_RNA) where: Base-Base interactions energy: -461.629 where: short stacking energy: -167.516 Base-Backbone interact. energy: -1.635 local terms energy: -181.228815 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -639.997083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.997083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.681791 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -163.838 Base-Backbone interact. energy: -1.739 local terms energy: -190.129071 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -637.013908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.013908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.172149 (E_RNA) where: Base-Base interactions energy: -454.857 where: short stacking energy: -178.719 Base-Backbone interact. energy: -1.773 local terms energy: -183.541895 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -600.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798514 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -163.032 Base-Backbone interact. energy: -2.022 local terms energy: -170.825450 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -578.624215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535642 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -154.617 Base-Backbone interact. energy: 0.960 local terms energy: -163.505546 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -554.013456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663965 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -154.732 Base-Backbone interact. energy: 2.961 local terms energy: -148.162540 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 1.651 (S_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: 296 Temperature: 1.200000 Total energy: -550.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447580 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -142.773 Base-Backbone interact. energy: -1.725 local terms energy: -157.283716 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -538.764378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.009792 (E_RNA) where: Base-Base interactions energy: -382.584 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.489 local terms energy: -160.936795 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 5.245 (S_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: 296 Temperature: 1.300000 Total energy: -481.347921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412716 (E_RNA) where: Base-Base interactions energy: -350.701 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.155 local terms energy: -136.556044 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -492.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.976482 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.746 local terms energy: -151.605332 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -642.015463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176033 (E_RNA) where: Base-Base interactions energy: -462.946 where: short stacking energy: -165.951 Base-Backbone interact. energy: 0.441 local terms energy: -179.670397 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -643.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790234 (E_RNA) where: Base-Base interactions energy: -458.217 where: short stacking energy: -186.485 Base-Backbone interact. energy: -0.866 local terms energy: -188.707704 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -615.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889122 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.446 local terms energy: -176.633589 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.461342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.785783 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.540 local terms energy: -166.665899 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -599.737414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850482 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -167.548 Base-Backbone interact. energy: 0.179 local terms energy: -163.945837 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -564.510917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015232 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.571 local terms energy: -166.731285 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -542.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644785 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.862 local terms energy: -160.422098 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -504.963803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.129821 (E_RNA) where: Base-Base interactions energy: -367.338 where: short stacking energy: -142.681 Base-Backbone interact. energy: 1.121 local terms energy: -139.912664 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -492.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027260 (E_RNA) where: Base-Base interactions energy: -345.487 where: short stacking energy: -133.057 Base-Backbone interact. energy: 2.410 local terms energy: -151.949476 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -469.762344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.894575 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -137.505 Base-Backbone interact. energy: 0.120 local terms energy: -137.655323 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -654.550549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.353351 (E_RNA) where: Base-Base interactions energy: -475.838 where: short stacking energy: -179.227 Base-Backbone interact. energy: -0.869 local terms energy: -178.645518 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -638.565270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.488605 (E_RNA) where: Base-Base interactions energy: -454.350 where: short stacking energy: -165.355 Base-Backbone interact. energy: 2.245 local terms energy: -187.383660 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -613.807155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424293 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.818 local terms energy: -163.097365 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -609.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167268 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -159.787 Base-Backbone interact. energy: 5.152 local terms energy: -179.883153 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.443010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012802 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.151 local terms energy: -155.366427 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -560.129443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711636 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -141.085 Base-Backbone interact. energy: -1.409 local terms energy: -149.773526 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -516.100737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.100737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538737 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.047 local terms energy: -166.324813 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -517.507055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676242 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -142.951 Base-Backbone interact. energy: 1.131 local terms energy: -153.411127 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -496.469949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070068 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -134.394 Base-Backbone interact. energy: 1.068 local terms energy: -146.447064 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -502.109511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.784454 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.906 local terms energy: -138.593639 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -663.178019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.178019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.211923 (E_RNA) where: Base-Base interactions energy: -475.524 where: short stacking energy: -190.015 Base-Backbone interact. energy: 1.047 local terms energy: -189.734969 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -640.845397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.845397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667135 (E_RNA) where: Base-Base interactions energy: -472.858 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.438 local terms energy: -168.371120 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -628.886024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.886024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.503136 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.098 local terms energy: -186.499769 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.795555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574502 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -163.069 Base-Backbone interact. energy: -1.640 local terms energy: -166.785399 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.779 (S_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: 299 Temperature: 1.100000 Total energy: -581.695916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494693 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.399 local terms energy: -163.591011 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -544.544597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588647 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.538 local terms energy: -152.126921 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 3.044 (S_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: 299 Temperature: 1.200000 Total energy: -533.825099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815914 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.186 local terms energy: -164.800249 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -496.102379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.636205 (E_RNA) where: Base-Base interactions energy: -359.602 where: short stacking energy: -138.801 Base-Backbone interact. energy: 2.865 local terms energy: -140.899212 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -492.490935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.490935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416889 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -137.622 Base-Backbone interact. energy: -2.978 local terms energy: -138.992827 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -491.564000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.564000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832070 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.271 local terms energy: -144.780517 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -642.439543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.439543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.078293 (E_RNA) where: Base-Base interactions energy: -458.528 where: short stacking energy: -172.282 Base-Backbone interact. energy: 0.622 local terms energy: -185.172320 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -649.407345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.407345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.000299 (E_RNA) where: Base-Base interactions energy: -468.103 where: short stacking energy: -186.176 Base-Backbone interact. energy: 3.614 local terms energy: -185.511337 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -630.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.279960 (E_RNA) where: Base-Base interactions energy: -462.006 where: short stacking energy: -166.076 Base-Backbone interact. energy: -1.257 local terms energy: -168.017351 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -612.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791987 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -167.642 Base-Backbone interact. energy: 0.094 local terms energy: -179.555634 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141275 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.511 local terms energy: -171.664300 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -561.577176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257213 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -147.627 Base-Backbone interact. energy: -1.037 local terms energy: -169.247855 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -501.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301680 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -126.163 Base-Backbone interact. energy: -1.446 local terms energy: -142.360446 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -533.379336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482003 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.512 local terms energy: -164.827329 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -499.291158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.291158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810909 (E_RNA) where: Base-Base interactions energy: -356.235 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.531 local terms energy: -144.044959 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -480.200083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.200083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235400 (E_RNA) where: Base-Base interactions energy: -338.896 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.148 local terms energy: -143.191074 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -648.607656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.256870 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -168.608 Base-Backbone interact. energy: 0.637 local terms energy: -177.721339 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -639.671427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.671427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.309366 (E_RNA) where: Base-Base interactions energy: -455.639 where: short stacking energy: -174.639 Base-Backbone interact. energy: -2.385 local terms energy: -182.285708 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -627.283782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.283782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.749284 (E_RNA) where: Base-Base interactions energy: -461.384 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.469 local terms energy: -165.896508 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.139926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450580 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.286 local terms energy: -176.453553 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -601.855105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668939 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.165 local terms energy: -176.736424 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.814 (S_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: 301 Temperature: 1.150000 Total energy: -549.780947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908578 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.053 local terms energy: -158.897506 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 2.128 (S_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: 301 Temperature: 1.200000 Total energy: -543.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062771 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -143.846 Base-Backbone interact. energy: -1.479 local terms energy: -163.500899 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -544.230222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438726 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -140.888 Base-Backbone interact. energy: 2.030 local terms energy: -161.306051 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 3.209 (S_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: 301 Temperature: 1.300000 Total energy: -504.463334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.463334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405674 (E_RNA) where: Base-Base interactions energy: -352.802 where: short stacking energy: -139.974 Base-Backbone interact. energy: -2.928 local terms energy: -150.676556 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -468.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227237 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -129.494 Base-Backbone interact. energy: 1.210 local terms energy: -137.094915 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -661.088213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.088213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.831566 (E_RNA) where: Base-Base interactions energy: -470.788 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.924 local terms energy: -190.118810 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -648.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.452586 (E_RNA) where: Base-Base interactions energy: -465.427 where: short stacking energy: -185.765 Base-Backbone interact. energy: -3.911 local terms energy: -180.115369 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -608.563209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009200 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -173.337 Base-Backbone interact. energy: 4.624 local terms energy: -177.482243 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -578.328046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797774 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.652 local terms energy: -163.490058 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -589.223355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787033 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.774 local terms energy: -162.016187 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -570.230499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003410 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.692 local terms energy: -144.714783 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -545.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696982 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -149.171 Base-Backbone interact. energy: 0.855 local terms energy: -169.818486 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -529.386120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104948 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -151.798 Base-Backbone interact. energy: 4.134 local terms energy: -161.467631 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 5.719 (S_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: 302 Temperature: 1.300000 Total energy: -501.270722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009960 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -151.868 Base-Backbone interact. energy: 3.413 local terms energy: -150.119797 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. 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: -470.649855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.649855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.455643 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -125.710 Base-Backbone interact. energy: 0.245 local terms energy: -136.327837 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -658.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.120440 (E_RNA) where: Base-Base interactions energy: -466.103 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.683 local terms energy: -192.333653 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -641.450315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403107 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -192.967 Base-Backbone interact. energy: -0.160 local terms energy: -185.313978 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -622.129370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.129370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.818382 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.956 local terms energy: -173.850050 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -600.647244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855121 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -157.917 Base-Backbone interact. energy: -2.775 local terms energy: -178.603204 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -593.204169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550351 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.719 local terms energy: -173.182090 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -543.602991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608364 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.343 local terms energy: -163.237882 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 3.005 (S_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: 303 Temperature: 1.200000 Total energy: -538.970950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.970950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156562 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -147.556 Base-Backbone interact. energy: 0.366 local terms energy: -156.641249 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -527.138510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.138510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208745 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -146.473 Base-Backbone interact. energy: 1.445 local terms energy: -156.932138 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -507.644787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.644787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320252 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.490 local terms energy: -133.772799 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. 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: -477.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.937792 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.896 local terms energy: -143.658204 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -651.707093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.707093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.381136 (E_RNA) where: Base-Base interactions energy: -461.601 where: short stacking energy: -189.369 Base-Backbone interact. energy: -0.034 local terms energy: -192.746139 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -649.371972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.371972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.758510 (E_RNA) where: Base-Base interactions energy: -463.573 where: short stacking energy: -175.442 Base-Backbone interact. energy: -1.119 local terms energy: -185.066427 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -600.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272114 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.892 local terms energy: -168.230050 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -599.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366128 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.883 local terms energy: -162.671379 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -568.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437154 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.232 local terms energy: -170.325216 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -575.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401216 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.730 local terms energy: -172.198914 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.411 (S_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: 304 Temperature: 1.200000 Total energy: -554.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722283 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.285 local terms energy: -173.327714 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. 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: -514.122326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.511389 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.845 local terms energy: -162.045360 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -512.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.622795 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.072 local terms energy: -137.072890 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -490.727697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162786 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.146 local terms energy: -136.396012 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -650.612538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.612538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.323095 (E_RNA) where: Base-Base interactions energy: -458.241 where: short stacking energy: -172.733 Base-Backbone interact. energy: -1.228 local terms energy: -192.854211 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -634.986932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.986932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.679321 (E_RNA) where: Base-Base interactions energy: -467.199 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.711 local terms energy: -167.768986 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -602.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104826 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -160.055 Base-Backbone interact. energy: 0.053 local terms energy: -174.159584 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -599.084688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861559 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.985 local terms energy: -165.627891 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -553.362531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762129 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -154.112 Base-Backbone interact. energy: -2.070 local terms energy: -168.068148 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.187763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129840 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.887 local terms energy: -164.076204 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 1.942 (S_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: 305 Temperature: 1.200000 Total energy: -532.017841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.869524 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.005 local terms energy: -149.607348 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -545.222756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838080 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -150.694 Base-Backbone interact. energy: -1.529 local terms energy: -168.414311 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -492.329071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392896 (E_RNA) where: Base-Base interactions energy: -347.724 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.416 local terms energy: -146.253440 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 2.064 (S_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: 305 Temperature: 1.350000 Total energy: -514.863212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468460 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -132.523 Base-Backbone interact. energy: -1.252 local terms energy: -148.785829 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -649.970763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.970763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.520975 (E_RNA) where: Base-Base interactions energy: -475.187 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.643 local terms energy: -174.691206 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -640.813942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.813942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.103853 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -182.468 Base-Backbone interact. energy: -0.024 local terms energy: -182.297672 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.965269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410072 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -165.632 Base-Backbone interact. energy: -1.408 local terms energy: -172.901727 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.855598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156972 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -163.588 Base-Backbone interact. energy: 0.196 local terms energy: -148.365100 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -586.069614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016438 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -164.228 Base-Backbone interact. energy: -1.779 local terms energy: -171.964642 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 4.947 (S_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: 306 Temperature: 1.150000 Total energy: -565.103794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298409 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -147.372 Base-Backbone interact. energy: 0.057 local terms energy: -161.210727 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -545.531409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677373 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.772 local terms energy: -156.390334 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. 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: -545.835116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976312 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.592 local terms energy: -158.415858 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 5.141 (S_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: 306 Temperature: 1.300000 Total energy: -520.774812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113322 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -140.008 Base-Backbone interact. energy: 0.481 local terms energy: -154.079779 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. 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: -458.467624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.467624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.243088 (E_RNA) where: Base-Base interactions energy: -330.641 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.052 local terms energy: -135.549987 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -663.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.093098 (E_RNA) where: Base-Base interactions energy: -467.069 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.340 local terms energy: -196.684091 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -646.083103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.814252 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -189.469 Base-Backbone interact. energy: -0.961 local terms energy: -190.611610 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -604.307844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.145997 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.966 local terms energy: -170.587652 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -582.124342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864131 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.883 local terms energy: -166.030926 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 2.740 (S_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: 307 Temperature: 1.100000 Total energy: -577.065181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155100 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -157.366 Base-Backbone interact. energy: -1.003 local terms energy: -171.607782 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 3.090 (S_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: 307 Temperature: 1.150000 Total energy: -561.491982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362810 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -155.962 Base-Backbone interact. energy: -4.243 local terms energy: -137.165588 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.076882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730428 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -153.834 Base-Backbone interact. energy: 0.513 local terms energy: -161.766097 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -522.025503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697088 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.969 local terms energy: -146.442751 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 2.672 (S_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: 307 Temperature: 1.300000 Total energy: -518.210155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.210155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731921 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -135.836 Base-Backbone interact. energy: 0.577 local terms energy: -141.747136 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -497.822789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067765 (E_RNA) where: Base-Base interactions energy: -356.439 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.445 local terms energy: -143.184210 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -650.195656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.195656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.486760 (E_RNA) where: Base-Base interactions energy: -472.057 where: short stacking energy: -177.282 Base-Backbone interact. energy: -1.461 local terms energy: -176.969467 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -642.104948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.090105 (E_RNA) where: Base-Base interactions energy: -455.996 where: short stacking energy: -183.705 Base-Backbone interact. energy: 0.078 local terms energy: -187.172553 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -608.186516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590022 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.779 local terms energy: -176.793681 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -568.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608628 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.944 local terms energy: -160.573532 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -589.740395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075114 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -166.400 Base-Backbone interact. energy: 0.332 local terms energy: -170.018870 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.335 (S_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: 308 Temperature: 1.150000 Total energy: -554.799489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577500 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.493 local terms energy: -159.989773 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -555.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894812 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -157.899 Base-Backbone interact. energy: 1.327 local terms energy: -159.797290 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -521.303966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341472 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -148.260 Base-Backbone interact. energy: -1.168 local terms energy: -143.186156 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -537.013414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847999 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -151.321 Base-Backbone interact. energy: -2.019 local terms energy: -148.170213 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. 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: -476.800153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.763473 (E_RNA) where: Base-Base interactions energy: -349.714 where: short stacking energy: -136.339 Base-Backbone interact. energy: 1.262 local terms energy: -130.310846 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -644.231515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.231515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.708020 (E_RNA) where: Base-Base interactions energy: -460.618 where: short stacking energy: -173.490 Base-Backbone interact. energy: 2.071 local terms energy: -186.160510 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -648.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.176760 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -195.913 Base-Backbone interact. energy: -1.186 local terms energy: -171.924527 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -614.306383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.656160 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.223 local terms energy: -177.844796 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.984740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327318 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.806 local terms energy: -164.056054 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -557.253837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732780 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -152.317 Base-Backbone interact. energy: -1.933 local terms energy: -156.083303 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -581.953988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329654 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -158.477 Base-Backbone interact. energy: 1.051 local terms energy: -170.063685 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -530.442895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.023909 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -144.226 Base-Backbone interact. energy: 0.883 local terms energy: -150.419999 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 3.581 (S_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: 309 Temperature: 1.250000 Total energy: -543.384151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936688 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -144.182 Base-Backbone interact. energy: 1.204 local terms energy: -167.740901 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -505.842497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.842497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.923095 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -141.737 Base-Backbone interact. energy: -1.370 local terms energy: -139.592014 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -474.764239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.764239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804513 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.754 local terms energy: -116.560492 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -651.679006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.057679 (E_RNA) where: Base-Base interactions energy: -470.728 where: short stacking energy: -194.954 Base-Backbone interact. energy: -1.227 local terms energy: -184.102272 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -635.216951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.216951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721141 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -168.681 Base-Backbone interact. energy: -1.420 local terms energy: -174.534906 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.504 (S_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: -596.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552494 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -170.820 Base-Backbone interact. energy: 0.956 local terms energy: -165.754348 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -588.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362658 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.936 local terms energy: -166.351694 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -574.145508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333715 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.649 local terms energy: -175.574331 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -550.973897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013256 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -143.041 Base-Backbone interact. energy: -1.715 local terms energy: -157.359308 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -519.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.869095 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.642 local terms energy: -154.540766 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -529.521619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.521619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458063 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -151.595 Base-Backbone interact. energy: 6.034 local terms energy: -152.747436 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -508.168416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.571224 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.329 local terms energy: -136.054336 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -461.083735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.414231 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -129.701 Base-Backbone interact. energy: -1.354 local terms energy: -120.597253 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -651.610389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.610389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.258338 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -188.030 Base-Backbone interact. energy: -0.575 local terms energy: -190.074004 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -640.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.749202 (E_RNA) where: Base-Base interactions energy: -456.622 where: short stacking energy: -172.823 Base-Backbone interact. energy: -1.313 local terms energy: -183.814493 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968041 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -166.987 Base-Backbone interact. energy: 0.401 local terms energy: -181.136780 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -582.907881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216263 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -166.986 Base-Backbone interact. energy: -2.051 local terms energy: -163.107295 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -567.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063081 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.979 local terms energy: -175.384097 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -558.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785853 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.906 local terms energy: -152.170239 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -520.585299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715727 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.337 local terms energy: -158.914355 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.561092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675954 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -131.815 Base-Backbone interact. energy: -1.218 local terms energy: -147.057325 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -497.703587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439189 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.326 local terms energy: -149.430126 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -498.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.258692 (E_RNA) where: Base-Base interactions energy: -350.515 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.788 local terms energy: -152.956581 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -657.093633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.093633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.781152 (E_RNA) where: Base-Base interactions energy: -472.316 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.045 local terms energy: -185.419882 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -633.402227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.300696 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -180.691 Base-Backbone interact. energy: -1.466 local terms energy: -183.011422 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.453683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714646 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -168.942 Base-Backbone interact. energy: -1.004 local terms energy: -180.979276 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -601.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550868 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.871 local terms energy: -175.124944 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.266458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602257 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -152.437 Base-Backbone interact. energy: 1.055 local terms energy: -172.856086 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -562.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173617 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.823 local terms energy: -152.567820 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -535.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423760 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -146.420 Base-Backbone interact. energy: -1.524 local terms energy: -165.787745 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -516.470684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.470684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340806 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -134.014 Base-Backbone interact. energy: -1.800 local terms energy: -142.754307 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. 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: -508.160860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999254 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -144.148 Base-Backbone interact. energy: -1.063 local terms energy: -141.276108 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -482.091934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579953 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.151 local terms energy: -146.459633 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -652.788428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.788428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.142343 (E_RNA) where: Base-Base interactions energy: -476.328 where: short stacking energy: -171.428 Base-Backbone interact. energy: 0.231 local terms energy: -177.044739 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -642.982748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.982748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804007 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -185.003 Base-Backbone interact. energy: -0.472 local terms energy: -192.121417 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.344892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243849 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.392 local terms energy: -170.286371 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 1.899 (S_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: 313 Temperature: 1.050000 Total energy: -591.607882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966625 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.812 local terms energy: -171.156206 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.639229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610405 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -158.811 Base-Backbone interact. energy: 0.247 local terms energy: -174.419788 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.498099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167554 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.752 local terms energy: -169.061057 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -545.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030966 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -157.818 Base-Backbone interact. energy: -1.107 local terms energy: -166.116489 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -519.017517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.017517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.171221 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.344 local terms energy: -152.699120 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -531.100904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692795 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.137 local terms energy: -148.965196 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -500.761100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912155 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -135.177 Base-Backbone interact. energy: 0.145 local terms energy: -132.819383 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -660.136052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.377036 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -188.870 Base-Backbone interact. energy: 0.301 local terms energy: -198.213351 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -642.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.239151 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -170.816 Base-Backbone interact. energy: -1.542 local terms energy: -172.078040 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661459 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -159.924 Base-Backbone interact. energy: 1.052 local terms energy: -171.105060 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -570.453558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296296 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -159.567 Base-Backbone interact. energy: -2.100 local terms energy: -163.610051 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.439623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515351 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.672 local terms energy: -157.765769 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -542.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617291 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -151.643 Base-Backbone interact. energy: -1.734 local terms energy: -164.637297 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -545.929149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497023 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -145.090 Base-Backbone interact. energy: 0.743 local terms energy: -150.982888 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.197724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027000 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.397 local terms energy: -159.922192 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -491.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628643 (E_RNA) where: Base-Base interactions energy: -350.904 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.433 local terms energy: -145.156774 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -512.536669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080644 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.019 local terms energy: -145.485086 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -656.754534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.754534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.965062 (E_RNA) where: Base-Base interactions energy: -474.965 where: short stacking energy: -190.783 Base-Backbone interact. energy: 0.297 local terms energy: -183.297199 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -629.836427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.836427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200123 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.951 local terms energy: -179.102672 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -631.364590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.364590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.903265 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.384 local terms energy: -184.090595 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -605.242507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605469 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.812 local terms energy: -166.961423 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.363 (S_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: 315 Temperature: 1.100000 Total energy: -567.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219393 (E_RNA) where: Base-Base interactions energy: -407.593 where: short stacking energy: -156.897 Base-Backbone interact. energy: 0.156 local terms energy: -160.782072 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -552.195383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783217 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.827 local terms energy: -147.601285 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -534.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471494 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.885 local terms energy: -145.751763 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -524.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.159630 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.340 local terms energy: -151.272824 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.745 (S_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: 315 Temperature: 1.300000 Total energy: -494.105921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.105921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762784 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -143.898 Base-Backbone interact. energy: 0.039 local terms energy: -143.902164 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -506.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.430093 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -129.862 Base-Backbone interact. energy: -1.179 local terms energy: -135.092184 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -658.467159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.467159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.002493 (E_RNA) where: Base-Base interactions energy: -476.753 where: short stacking energy: -188.226 Base-Backbone interact. energy: -1.663 local terms energy: -180.586517 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -621.139958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.139958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897442 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -166.681 Base-Backbone interact. energy: -1.573 local terms energy: -172.152847 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. 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: -628.476002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.476002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.645764 (E_RNA) where: Base-Base interactions energy: -452.502 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.553 local terms energy: -175.590639 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -595.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516246 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.664 local terms energy: -167.251409 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -583.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682612 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.669 local terms energy: -177.428905 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -541.607330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976329 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.390 local terms energy: -153.966250 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -545.564407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.725970 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -155.392 Base-Backbone interact. energy: 0.720 local terms energy: -157.970781 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -529.033170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349511 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -141.408 Base-Backbone interact. energy: -1.870 local terms energy: -158.945486 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -515.830878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.762887 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -133.994 Base-Backbone interact. energy: -1.027 local terms energy: -161.537657 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -484.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539779 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -119.437 Base-Backbone interact. energy: 0.024 local terms energy: -144.224863 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -657.008145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.008145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.341188 (E_RNA) where: Base-Base interactions energy: -459.602 where: short stacking energy: -190.374 Base-Backbone interact. energy: -2.208 local terms energy: -196.531223 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. 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: -638.310139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.310139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.462339 (E_RNA) where: Base-Base interactions energy: -455.645 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.130 local terms energy: -182.686872 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -610.229419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609429 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.717 local terms energy: -175.025808 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -627.136424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.558588 (E_RNA) where: Base-Base interactions energy: -453.840 where: short stacking energy: -166.063 Base-Backbone interact. energy: 0.955 local terms energy: -174.673628 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387174 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.220 local terms energy: -158.414900 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -540.178981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.260953 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -153.262 Base-Backbone interact. energy: 3.312 local terms energy: -157.769824 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -547.070009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949746 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -152.065 Base-Backbone interact. energy: 3.827 local terms energy: -161.416438 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -521.717526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752057 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -162.467 Base-Backbone interact. energy: 0.207 local terms energy: -137.522111 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -499.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646943 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -131.649 Base-Backbone interact. energy: 0.362 local terms energy: -147.056576 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -494.783448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194880 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.432 local terms energy: -142.195554 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -657.690388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.690388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.212061 (E_RNA) where: Base-Base interactions energy: -464.877 where: short stacking energy: -182.736 Base-Backbone interact. energy: -1.663 local terms energy: -191.671536 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -637.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.811775 (E_RNA) where: Base-Base interactions energy: -470.783 where: short stacking energy: -173.062 Base-Backbone interact. energy: 0.780 local terms energy: -167.808457 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -612.943697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.943697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238984 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -171.994 Base-Backbone interact. energy: -1.227 local terms energy: -168.153296 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -606.276341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.276341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309872 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.307 local terms energy: -163.064459 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -590.017530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848829 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -162.689 Base-Backbone interact. energy: 1.405 local terms energy: -167.521726 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -543.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644360 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -165.723 Base-Backbone interact. energy: 0.207 local terms energy: -157.481272 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -551.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849938 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.609 local terms energy: -158.564521 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -509.202468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.202468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858081 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -147.018 Base-Backbone interact. energy: -1.691 local terms energy: -142.742975 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -532.052474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108939 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -147.374 Base-Backbone interact. energy: 0.280 local terms energy: -154.707636 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -483.066920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817560 (E_RNA) where: Base-Base interactions energy: -338.481 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.860 local terms energy: -144.476520 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -655.740470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.740470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.447703 (E_RNA) where: Base-Base interactions energy: -462.017 where: short stacking energy: -189.498 Base-Backbone interact. energy: -0.821 local terms energy: -193.609654 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -620.464445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.464445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821344 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -176.708 Base-Backbone interact. energy: 0.124 local terms energy: -185.916682 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -627.950922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.950922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.338717 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -167.387 Base-Backbone interact. energy: 1.904 local terms energy: -183.018485 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -612.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442773 (E_RNA) where: Base-Base interactions energy: -445.663 where: short stacking energy: -168.199 Base-Backbone interact. energy: 2.297 local terms energy: -170.077218 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.598426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165982 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.394 local terms energy: -161.450411 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -560.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090520 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.024 local terms energy: -154.454729 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -544.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561242 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -145.174 Base-Backbone interact. energy: -1.111 local terms energy: -167.062327 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -519.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.761045 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.272 local terms energy: -144.508463 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -508.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.800133 (E_RNA) where: Base-Base interactions energy: -347.533 where: short stacking energy: -136.339 Base-Backbone interact. energy: -1.369 local terms energy: -161.898129 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -469.111985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032959 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -124.446 Base-Backbone interact. energy: 0.005 local terms energy: -137.066163 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -663.468583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.468583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.986105 (E_RNA) where: Base-Base interactions energy: -481.316 where: short stacking energy: -190.055 Base-Backbone interact. energy: -0.244 local terms energy: -182.426086 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -616.504094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.504094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322547 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.266 local terms energy: -189.009005 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -614.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696633 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -174.385 Base-Backbone interact. energy: 0.226 local terms energy: -158.602059 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -621.052446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.052446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.794371 (E_RNA) where: Base-Base interactions energy: -454.587 where: short stacking energy: -171.123 Base-Backbone interact. energy: 2.709 local terms energy: -169.916473 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -553.814300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476796 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -149.670 Base-Backbone interact. energy: 1.471 local terms energy: -146.012400 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.908115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568568 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.251 local terms energy: -156.618861 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -535.822372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675474 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -140.758 Base-Backbone interact. energy: -1.204 local terms energy: -164.394331 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -508.126808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860492 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.491 local terms energy: -152.900498 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -498.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394425 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -116.917 Base-Backbone interact. energy: 2.247 local terms energy: -159.321478 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -479.490987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.981595 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.760 local terms energy: -136.505878 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -658.642290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.642290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.997467 (E_RNA) where: Base-Base interactions energy: -464.123 where: short stacking energy: -185.336 Base-Backbone interact. energy: -1.689 local terms energy: -195.185033 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -643.448585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.664227 (E_RNA) where: Base-Base interactions energy: -455.827 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.995 local terms energy: -187.842678 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -605.646517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072897 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.905 local terms energy: -166.118569 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -595.850468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.850468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785416 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -170.446 Base-Backbone interact. energy: 4.579 local terms energy: -175.272209 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -561.742223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529490 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.702 local terms energy: -163.509827 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 3.787 (S_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: 321 Temperature: 1.150000 Total energy: -549.428019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182340 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.439 local terms energy: -144.500135 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 1.754 (S_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: 321 Temperature: 1.200000 Total energy: -553.109373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358917 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -147.632 Base-Backbone interact. energy: -1.123 local terms energy: -157.265078 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -526.939267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600734 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.847 local terms energy: -160.338418 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -506.979190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453260 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -132.213 Base-Backbone interact. energy: 3.995 local terms energy: -152.053150 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -473.344263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.344263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908192 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.891 local terms energy: -115.607922 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -652.375547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.375547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.028164 (E_RNA) where: Base-Base interactions energy: -458.449 where: short stacking energy: -170.704 Base-Backbone interact. energy: -1.111 local terms energy: -193.468158 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -651.833970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.833970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.461174 (E_RNA) where: Base-Base interactions energy: -462.617 where: short stacking energy: -187.708 Base-Backbone interact. energy: -2.182 local terms energy: -190.661924 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -614.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418413 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -156.124 Base-Backbone interact. energy: 0.204 local terms energy: -176.466434 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 1.045 (S_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: 322 Temperature: 1.050000 Total energy: -602.826780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617834 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -164.251 Base-Backbone interact. energy: -1.160 local terms energy: -168.792593 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -572.348467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652113 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -158.482 Base-Backbone interact. energy: 1.038 local terms energy: -164.081357 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -552.544798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.014959 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.763 local terms energy: -163.451895 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -545.525725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107834 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -151.840 Base-Backbone interact. energy: -1.250 local terms energy: -166.109019 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -543.788479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771455 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -157.386 Base-Backbone interact. energy: -1.014 local terms energy: -160.445374 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -503.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600357 (E_RNA) where: Base-Base interactions energy: -356.626 where: short stacking energy: -127.839 Base-Backbone interact. energy: -1.312 local terms energy: -147.662298 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -484.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001693 (E_RNA) where: Base-Base interactions energy: -343.695 where: short stacking energy: -135.658 Base-Backbone interact. energy: 1.420 local terms energy: -148.727258 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -644.098225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.098225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.516798 (E_RNA) where: Base-Base interactions energy: -464.963 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.913 local terms energy: -178.641176 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -649.624648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.624648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.496186 (E_RNA) where: Base-Base interactions energy: -463.726 where: short stacking energy: -183.317 Base-Backbone interact. energy: -1.039 local terms energy: -188.731101 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -615.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.885792 (E_RNA) where: Base-Base interactions energy: -453.260 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.537 local terms energy: -163.088806 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.067003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823309 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.620 local terms energy: -161.454800 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -572.593554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725399 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -149.749 Base-Backbone interact. energy: -1.274 local terms energy: -160.578748 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -556.363717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606354 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -143.569 Base-Backbone interact. energy: -1.264 local terms energy: -163.193770 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -532.380378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819395 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -141.570 Base-Backbone interact. energy: 2.215 local terms energy: -142.446378 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -520.451391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961508 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.425 local terms energy: -138.597481 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -524.810634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666040 (E_RNA) where: Base-Base interactions energy: -369.215 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.750 local terms energy: -157.700910 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -495.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206480 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.845 local terms energy: -138.333000 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -662.094868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.094868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.251938 (E_RNA) where: Base-Base interactions energy: -470.797 where: short stacking energy: -190.159 Base-Backbone interact. energy: -1.611 local terms energy: -193.843948 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -631.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184466 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.667 local terms energy: -176.915336 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -603.597176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248830 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -168.355 Base-Backbone interact. energy: 0.342 local terms energy: -168.755623 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.431336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225335 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.652 local terms energy: -173.738176 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623406 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -150.527 Base-Backbone interact. energy: -2.026 local terms energy: -161.580525 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -551.506542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503672 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -156.852 Base-Backbone interact. energy: 0.479 local terms energy: -155.041703 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -520.383444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.518629 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -148.004 Base-Backbone interact. energy: -1.139 local terms energy: -140.727733 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -519.328581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.328581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678163 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.430 local terms energy: -147.306758 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.706661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972273 (E_RNA) where: Base-Base interactions energy: -349.719 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.541 local terms energy: -135.712549 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 5.266 (S_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: 324 Temperature: 1.350000 Total energy: -496.598662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.556438 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -125.471 Base-Backbone interact. energy: 0.505 local terms energy: -157.198185 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -671.230930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.230930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.889382 (E_RNA) where: Base-Base interactions energy: -490.135 where: short stacking energy: -194.691 Base-Backbone interact. energy: -1.473 local terms energy: -181.281674 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -631.843286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.843286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.115147 (E_RNA) where: Base-Base interactions energy: -458.106 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.837 local terms energy: -175.172181 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. 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: -616.509614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.509614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300534 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.371 local terms energy: -178.273618 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -603.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183745 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.673 local terms energy: -162.680231 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -582.515538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877209 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -166.018 Base-Backbone interact. energy: 0.110 local terms energy: -161.017846 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -531.437279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627619 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.247 local terms energy: -161.065419 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -549.173604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617035 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.605 local terms energy: -161.072871 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -519.340243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.931758 (E_RNA) where: Base-Base interactions energy: -369.783 where: short stacking energy: -142.142 Base-Backbone interact. energy: -1.113 local terms energy: -152.035750 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -495.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133233 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -134.760 Base-Backbone interact. energy: -1.878 local terms energy: -135.269148 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 4.668 (S_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: 325 Temperature: 1.350000 Total energy: -490.833755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415270 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -142.849 Base-Backbone interact. energy: -1.247 local terms energy: -145.639942 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -649.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.244071 (E_RNA) where: Base-Base interactions energy: -458.677 where: short stacking energy: -179.426 Base-Backbone interact. energy: -2.348 local terms energy: -193.218957 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -635.005198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.005198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.433875 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -171.235 Base-Backbone interact. energy: -1.457 local terms energy: -183.398956 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -605.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.411808 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -168.115 Base-Backbone interact. energy: -1.925 local terms energy: -174.340536 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -594.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054962 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -158.066 Base-Backbone interact. energy: -1.489 local terms energy: -163.346958 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 2.810 (S_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: 326 Temperature: 1.100000 Total energy: -567.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289905 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -158.939 Base-Backbone interact. energy: 1.545 local terms energy: -168.782173 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -559.851950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417013 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -150.348 Base-Backbone interact. energy: -1.046 local terms energy: -165.974426 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -534.273488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.273488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877962 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.009 local terms energy: -151.215129 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. 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: -530.609583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.609583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279998 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -149.790 Base-Backbone interact. energy: 0.124 local terms energy: -137.065852 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -511.147552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.147552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308588 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -139.633 Base-Backbone interact. energy: -1.155 local terms energy: -142.776368 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -472.745005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.745005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.403092 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -113.784 Base-Backbone interact. energy: 0.493 local terms energy: -131.156869 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -651.718792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.718792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015218 (E_RNA) where: Base-Base interactions energy: -469.094 where: short stacking energy: -195.026 Base-Backbone interact. energy: -0.960 local terms energy: -185.960767 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -625.933741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.933741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756258 (E_RNA) where: Base-Base interactions energy: -451.552 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.623 local terms energy: -174.581297 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -617.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.303337 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -166.977 Base-Backbone interact. energy: 2.919 local terms energy: -172.949160 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -587.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113540 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.796 local terms energy: -167.808600 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.494025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360418 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -160.999 Base-Backbone interact. energy: 0.033 local terms energy: -162.072937 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 4.866 (S_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: -548.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027839 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -164.138 Base-Backbone interact. energy: 0.303 local terms energy: -158.129915 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.414 (S_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: 327 Temperature: 1.200000 Total energy: -531.656148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958563 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -152.336 Base-Backbone interact. energy: 0.274 local terms energy: -154.219248 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -524.582309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576333 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.396 local terms energy: -151.456316 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -509.615700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127979 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.594 local terms energy: -151.370299 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -468.729583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777139 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -132.992 Base-Backbone interact. energy: 0.228 local terms energy: -142.383048 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -655.116581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.116581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.621691 (E_RNA) where: Base-Base interactions energy: -474.904 where: short stacking energy: -169.207 Base-Backbone interact. energy: -2.225 local terms energy: -178.492629 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -631.070985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.084549 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -180.185 Base-Backbone interact. energy: -1.186 local terms energy: -178.340822 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -587.945281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792058 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -161.166 Base-Backbone interact. energy: 3.932 local terms energy: -171.029097 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -600.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857566 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.698 local terms energy: -173.140776 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -591.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234427 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -166.452 Base-Backbone interact. energy: -1.068 local terms energy: -155.339461 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -561.262474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212882 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -159.218 Base-Backbone interact. energy: -1.094 local terms energy: -167.301864 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -557.042964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635661 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -161.467 Base-Backbone interact. energy: -1.117 local terms energy: -157.867047 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -526.619564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353745 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.907 local terms energy: -143.906208 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -485.644266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.644266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293607 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.362 local terms energy: -138.366075 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -501.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275409 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.795 local terms energy: -156.237222 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -664.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.249458 (E_RNA) where: Base-Base interactions energy: -481.488 where: short stacking energy: -186.526 Base-Backbone interact. energy: -0.774 local terms energy: -182.986678 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -647.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.330697 (E_RNA) where: Base-Base interactions energy: -462.048 where: short stacking energy: -192.938 Base-Backbone interact. energy: 0.524 local terms energy: -186.806502 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -594.848631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135354 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.944 local terms energy: -180.804948 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -600.041343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.228959 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.643 local terms energy: -168.073132 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.410562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840215 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -168.245 Base-Backbone interact. energy: 0.437 local terms energy: -174.485215 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -565.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163275 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -145.797 Base-Backbone interact. energy: 4.139 local terms energy: -177.346790 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -575.966550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241019 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -160.715 Base-Backbone interact. energy: -1.222 local terms energy: -134.545658 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -533.495213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128862 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -154.700 Base-Backbone interact. energy: 3.333 local terms energy: -146.420331 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -532.848071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400783 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.025 local terms energy: -147.482376 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 2.553 (S_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: 329 Temperature: 1.350000 Total energy: -492.118134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.118134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210695 (E_RNA) where: Base-Base interactions energy: -356.098 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.090 local terms energy: -140.021789 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -653.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296069 (E_RNA) where: Base-Base interactions energy: -466.649 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.472 local terms energy: -187.175010 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -636.248876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.248876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.810961 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -174.411 Base-Backbone interact. energy: -2.082 local terms energy: -191.970876 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -615.724482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187231 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.602 local terms energy: -174.275957 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -592.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861804 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.395 local terms energy: -173.944425 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -590.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068118 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -158.101 Base-Backbone interact. energy: -2.312 local terms energy: -171.371012 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -542.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916207 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.383 local terms energy: -156.313357 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.252415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278431 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -163.829 Base-Backbone interact. energy: -1.928 local terms energy: -145.689366 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -540.591111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125769 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -149.497 Base-Backbone interact. energy: 0.797 local terms energy: -153.135617 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -473.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.339514 (E_RNA) where: Base-Base interactions energy: -359.428 where: short stacking energy: -136.361 Base-Backbone interact. energy: 1.082 local terms energy: -116.994133 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -506.459602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192933 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.887 local terms energy: -130.732883 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -646.565865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.565865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.710654 (E_RNA) where: Base-Base interactions energy: -465.835 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.665 local terms energy: -180.210581 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -649.885428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.885428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.459136 (E_RNA) where: Base-Base interactions energy: -473.558 where: short stacking energy: -188.844 Base-Backbone interact. energy: -1.939 local terms energy: -174.962903 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -607.831893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034363 (E_RNA) where: Base-Base interactions energy: -439.238 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.835 local terms energy: -167.961644 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -605.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763977 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -164.395 Base-Backbone interact. energy: 1.260 local terms energy: -163.898354 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -602.109627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.109627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973473 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.555 local terms energy: -178.120301 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 7.864 (S_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: 331 Temperature: 1.150000 Total energy: -566.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158834 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.273 local terms energy: -173.595674 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 3.429 (S_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: 331 Temperature: 1.200000 Total energy: -524.473772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.880626 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -140.838 Base-Backbone interact. energy: 0.600 local terms energy: -160.217091 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -546.149766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669703 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.116 local terms energy: -149.607260 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -464.686762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.686762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.548814 (E_RNA) where: Base-Base interactions energy: -336.556 where: short stacking energy: -124.398 Base-Backbone interact. energy: 4.513 local terms energy: -135.505806 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -524.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940138 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.428 local terms energy: -138.739498 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -653.531007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.531007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.031535 (E_RNA) where: Base-Base interactions energy: -468.537 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.419 local terms energy: -185.075082 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -644.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.702613 (E_RNA) where: Base-Base interactions energy: -462.921 where: short stacking energy: -193.111 Base-Backbone interact. energy: -1.850 local terms energy: -179.930884 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -617.905037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.905037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384222 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.534 local terms energy: -178.274544 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.607274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519755 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -162.550 Base-Backbone interact. energy: -2.476 local terms energy: -176.422146 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -563.911336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043691 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.451 local terms energy: -154.892125 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -562.087676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.161922 (E_RNA) where: Base-Base interactions energy: -374.966 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.275 local terms energy: -187.920971 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -526.465567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.465567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.334433 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.271 local terms energy: -151.067252 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -512.475169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.475169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659337 (E_RNA) where: Base-Base interactions energy: -363.951 where: short stacking energy: -147.991 Base-Backbone interact. energy: 0.942 local terms energy: -151.650228 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -514.225545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525395 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -136.213 Base-Backbone interact. energy: 1.167 local terms energy: -166.152866 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -458.203407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804051 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -129.115 Base-Backbone interact. energy: 0.076 local terms energy: -117.287955 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -652.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.162829 (E_RNA) where: Base-Base interactions energy: -472.130 where: short stacking energy: -181.362 Base-Backbone interact. energy: 0.632 local terms energy: -181.665058 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -631.461197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.461197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.020015 (E_RNA) where: Base-Base interactions energy: -450.372 where: short stacking energy: -178.068 Base-Backbone interact. energy: 2.982 local terms energy: -185.629516 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -634.956219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.956219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.289347 (E_RNA) where: Base-Base interactions energy: -459.205 where: short stacking energy: -182.721 Base-Backbone interact. energy: -2.156 local terms energy: -174.928116 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 1.333 (S_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: 333 Temperature: 1.050000 Total energy: -589.912879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267439 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.421 local terms energy: -159.828039 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -553.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104072 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -138.294 Base-Backbone interact. energy: 0.481 local terms energy: -158.129384 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -550.098234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199564 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.458 local terms energy: -159.505189 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -537.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072140 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -136.206 Base-Backbone interact. energy: -2.632 local terms energy: -151.188416 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -540.429193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435859 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -156.270 Base-Backbone interact. energy: -1.135 local terms energy: -146.313961 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -477.396552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.396552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.875344 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -132.855 Base-Backbone interact. energy: -0.140 local terms energy: -141.070434 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 5.479 (S_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: 333 Temperature: 1.350000 Total energy: -464.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.662819 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.690 local terms energy: -129.098080 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 11.201 (S_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: 334 Temperature: 0.900000 Total energy: -636.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.475900 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -172.450 Base-Backbone interact. energy: 0.152 local terms energy: -193.903531 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -641.849098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.849098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.634852 (E_RNA) where: Base-Base interactions energy: -467.332 where: short stacking energy: -172.614 Base-Backbone interact. energy: -1.049 local terms energy: -174.254373 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -636.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.378520 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -175.800 Base-Backbone interact. energy: -1.331 local terms energy: -192.101609 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 3.648 (S_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: 334 Temperature: 1.050000 Total energy: -602.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072224 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -155.181 Base-Backbone interact. energy: -1.212 local terms energy: -173.221065 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -579.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899506 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -167.649 Base-Backbone interact. energy: -2.099 local terms energy: -166.104195 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. 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: -559.232381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793259 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.768 local terms energy: -168.338465 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -547.018927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782915 (E_RNA) where: Base-Base interactions energy: -381.916 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.807 local terms energy: -167.059288 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -544.034050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547311 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -149.307 Base-Backbone interact. energy: -1.706 local terms energy: -154.466405 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -512.357165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554873 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -152.478 Base-Backbone interact. energy: 1.550 local terms energy: -151.109230 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 6.198 (S_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: -438.310084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128992 (E_RNA) where: Base-Base interactions energy: -318.954 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.438 local terms energy: -125.736647 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 6.819 (S_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: 335 Temperature: 0.900000 Total energy: -647.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366540 (E_RNA) where: Base-Base interactions energy: -459.448 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.613 local terms energy: -188.305914 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -650.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.295398 (E_RNA) where: Base-Base interactions energy: -462.710 where: short stacking energy: -189.805 Base-Backbone interact. energy: -0.688 local terms energy: -189.896840 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -629.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.239947 (E_RNA) where: Base-Base interactions energy: -453.264 where: short stacking energy: -169.089 Base-Backbone interact. energy: -1.081 local terms energy: -175.894497 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -596.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425053 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.549 local terms energy: -171.316626 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -596.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645657 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.543 local terms energy: -171.736361 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -546.107897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051732 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -151.658 Base-Backbone interact. energy: 0.612 local terms energy: -153.592037 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.944 (S_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: 335 Temperature: 1.200000 Total energy: -548.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514971 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -163.407 Base-Backbone interact. energy: 0.210 local terms energy: -140.538368 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -536.980840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409109 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -152.826 Base-Backbone interact. energy: -1.518 local terms energy: -156.452898 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -499.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.925314 (E_RNA) where: Base-Base interactions energy: -356.780 where: short stacking energy: -141.638 Base-Backbone interact. energy: 2.303 local terms energy: -146.448555 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -435.299387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.299387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113384 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.269 local terms energy: -142.195036 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -657.423040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.423040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.084726 (E_RNA) where: Base-Base interactions energy: -466.698 where: short stacking energy: -179.441 Base-Backbone interact. energy: -1.840 local terms energy: -191.546362 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 2.662 (S_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: 336 Temperature: 0.950000 Total energy: -621.724969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.724969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.865271 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.175 Base-Backbone interact. energy: -1.821 local terms energy: -182.518320 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -641.519733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.519733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.033036 (E_RNA) where: Base-Base interactions energy: -468.134 where: short stacking energy: -175.566 Base-Backbone interact. energy: -0.315 local terms energy: -173.584224 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -611.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.097321 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.883 local terms energy: -157.485162 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -572.482686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947765 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -162.530 Base-Backbone interact. energy: -1.104 local terms energy: -161.311738 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -581.508610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675467 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -158.184 Base-Backbone interact. energy: -1.560 local terms energy: -158.712164 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -558.281529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593308 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.891 local terms energy: -152.987786 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -511.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859759 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -133.080 Base-Backbone interact. energy: -1.450 local terms energy: -144.014825 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -511.554569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359403 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.609 local terms energy: -149.732366 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.805 (S_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: -423.035103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.035103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.876794 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -118.665 Base-Backbone interact. energy: -1.250 local terms energy: -117.372608 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -654.712615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.712615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379721 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -180.692 Base-Backbone interact. energy: 2.283 local terms energy: -189.244033 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -636.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975152 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.782 local terms energy: -188.702380 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -620.906551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.906551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.277469 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.161 local terms energy: -172.307799 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -563.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494515 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -151.993 Base-Backbone interact. energy: 0.390 local terms energy: -166.464354 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -596.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143896 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -154.635 Base-Backbone interact. energy: -1.852 local terms energy: -161.879956 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.495809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206618 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -156.065 Base-Backbone interact. energy: -1.433 local terms energy: -159.834133 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -556.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055415 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -154.233 Base-Backbone interact. energy: -1.366 local terms energy: -154.605913 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -519.729615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000732 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.172 local terms energy: -141.442889 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -509.022960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287843 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -143.429 Base-Backbone interact. energy: 0.477 local terms energy: -149.563380 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 3.265 (S_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: -425.382342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.382342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.426176 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -130.629 Base-Backbone interact. energy: -1.377 local terms energy: -126.124272 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -644.846043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.846043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.856676 (E_RNA) where: Base-Base interactions energy: -453.493 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.650 local terms energy: -191.713871 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -631.891424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.891424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.702307 (E_RNA) where: Base-Base interactions energy: -456.087 where: short stacking energy: -164.268 Base-Backbone interact. energy: -1.615 local terms energy: -175.000571 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -616.676878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.676878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414005 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.590 local terms energy: -164.613877 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -574.971940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260276 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -165.616 Base-Backbone interact. energy: -1.370 local terms energy: -168.881185 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.288 (S_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: 338 Temperature: 1.100000 Total energy: -601.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291215 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -162.941 Base-Backbone interact. energy: 0.157 local terms energy: -164.904714 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -543.438194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.438194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384674 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -159.947 Base-Backbone interact. energy: -1.692 local terms energy: -140.904167 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -529.228114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132005 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.386 local terms energy: -150.595312 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -529.002303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312881 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -136.342 Base-Backbone interact. energy: -1.586 local terms energy: -146.579969 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -502.116517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106474 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -145.044 Base-Backbone interact. energy: 0.750 local terms energy: -138.191108 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.990 (S_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: -452.359716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.359716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.859853 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -133.000 Base-Backbone interact. energy: 1.089 local terms energy: -135.057097 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -650.148303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.148303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.071169 (E_RNA) where: Base-Base interactions energy: -461.402 where: short stacking energy: -177.854 Base-Backbone interact. energy: -1.151 local terms energy: -188.518109 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -632.916893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.916893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.554371 (E_RNA) where: Base-Base interactions energy: -451.257 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.450 local terms energy: -181.847813 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -626.866039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.866039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.450750 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -163.630 Base-Backbone interact. energy: 0.286 local terms energy: -180.616451 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -615.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348638 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.857 local terms energy: -169.858901 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -568.708312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357992 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -153.166 Base-Backbone interact. energy: -1.068 local terms energy: -156.729725 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 1.650 (S_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: 339 Temperature: 1.150000 Total energy: -550.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657409 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -152.787 Base-Backbone interact. energy: -1.068 local terms energy: -165.115572 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -536.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258145 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.994 local terms energy: -154.977766 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -538.219654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624585 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.669 local terms energy: -153.535627 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -512.253607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.213914 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -137.955 Base-Backbone interact. energy: -1.115 local terms energy: -144.709214 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 2.960 (S_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: -437.252325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.252325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.205499 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -117.150 Base-Backbone interact. energy: 2.140 local terms energy: -125.651606 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -630.512903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.512903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.209546 (E_RNA) where: Base-Base interactions energy: -457.189 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.069 local terms energy: -177.951262 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -643.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700238 (E_RNA) where: Base-Base interactions energy: -454.097 where: short stacking energy: -168.762 Base-Backbone interact. energy: -1.227 local terms energy: -188.376899 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -635.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.645833 (E_RNA) where: Base-Base interactions energy: -460.377 where: short stacking energy: -165.531 Base-Backbone interact. energy: 0.567 local terms energy: -175.835910 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -601.498036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.882973 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.999 local terms energy: -183.697013 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -555.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548566 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -152.656 Base-Backbone interact. energy: -1.585 local terms energy: -156.686505 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -541.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.011396 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -156.631 Base-Backbone interact. energy: -2.719 local terms energy: -144.467192 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -528.828582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.950440 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.989 local terms energy: -165.753687 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -517.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.425095 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.968 local terms energy: -171.953884 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. 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: -493.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494756 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -132.382 Base-Backbone interact. energy: -1.455 local terms energy: -140.492522 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 5.586 (S_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: -436.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.838580 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -108.682 Base-Backbone interact. energy: -1.111 local terms energy: -140.758710 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 13.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -660.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.113474 (E_RNA) where: Base-Base interactions energy: -485.945 where: short stacking energy: -178.665 Base-Backbone interact. energy: 0.367 local terms energy: -175.535071 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -638.148282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.148282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.145261 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.375 local terms energy: -191.834099 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.997 (S_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: 341 Temperature: 1.000000 Total energy: -636.526398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.526398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.665746 (E_RNA) where: Base-Base interactions energy: -463.520 where: short stacking energy: -174.234 Base-Backbone interact. energy: -2.304 local terms energy: -170.842002 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -574.227828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935106 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.619 local terms energy: -162.865699 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -598.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473685 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.466 local terms energy: -167.833573 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -532.231514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081820 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.529 local terms energy: -144.577263 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.850 (S_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: 341 Temperature: 1.200000 Total energy: -539.230336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249796 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -155.748 Base-Backbone interact. energy: -1.449 local terms energy: -163.049884 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -530.174611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073759 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -143.823 Base-Backbone interact. energy: 1.419 local terms energy: -162.993418 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. 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: -519.407590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419066 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -138.774 Base-Backbone interact. energy: -1.823 local terms energy: -136.100351 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -429.487716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.487716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.803829 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -122.355 Base-Backbone interact. energy: 1.168 local terms energy: -117.226547 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -652.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.499018 (E_RNA) where: Base-Base interactions energy: -472.401 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.527 local terms energy: -180.570294 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -637.163215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.163215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.231540 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -186.260 Base-Backbone interact. energy: -0.751 local terms energy: -184.152928 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -629.479875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.479875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.682139 (E_RNA) where: Base-Base interactions energy: -452.659 where: short stacking energy: -167.231 Base-Backbone interact. energy: -3.326 local terms energy: -173.697543 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -571.850201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606489 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.894 local terms energy: -170.797066 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 6.756 (S_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: 342 Temperature: 1.100000 Total energy: -591.174840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715236 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -168.514 Base-Backbone interact. energy: -1.567 local terms energy: -171.682564 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -551.846812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138601 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -153.200 Base-Backbone interact. energy: 0.998 local terms energy: -163.421379 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -528.744791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519723 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -143.534 Base-Backbone interact. energy: -1.364 local terms energy: -161.383261 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 2.775 (S_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: 342 Temperature: 1.250000 Total energy: -532.007220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.007220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871863 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -150.080 Base-Backbone interact. energy: -1.292 local terms energy: -165.153674 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 4.865 (S_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: 342 Temperature: 1.300000 Total energy: -443.331955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.331955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.630575 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -130.475 Base-Backbone interact. energy: 5.912 local terms energy: -127.744286 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -499.672092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.672092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243714 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -133.938 Base-Backbone interact. energy: 0.154 local terms energy: -148.306327 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -652.336775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.336775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.153225 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -176.050 Base-Backbone interact. energy: -2.659 local terms energy: -191.986958 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -651.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.426705 (E_RNA) where: Base-Base interactions energy: -458.426 where: short stacking energy: -183.361 Base-Backbone interact. energy: -2.117 local terms energy: -192.883609 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 1.957 (S_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: 343 Temperature: 1.000000 Total energy: -642.718807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.944560 (E_RNA) where: Base-Base interactions energy: -464.740 where: short stacking energy: -171.864 Base-Backbone interact. energy: -1.208 local terms energy: -178.996776 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 2.226 (S_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: 343 Temperature: 1.050000 Total energy: -598.575280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089372 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -166.101 Base-Backbone interact. energy: -2.070 local terms energy: -180.035111 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -566.412362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458365 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -156.512 Base-Backbone interact. energy: 0.759 local terms energy: -161.916077 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -555.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226066 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.452 local terms energy: -165.095186 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -532.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.730320 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.189 local terms energy: -157.061000 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -462.770806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.017361 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -135.425 Base-Backbone interact. energy: -1.158 local terms energy: -132.590672 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 8.247 (S_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: 343 Temperature: 1.300000 Total energy: -483.115110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336246 (E_RNA) where: Base-Base interactions energy: -353.666 where: short stacking energy: -132.040 Base-Backbone interact. energy: -1.019 local terms energy: -130.651572 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -520.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470250 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -146.177 Base-Backbone interact. energy: 2.196 local terms energy: -151.337421 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -649.801534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.801534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872280 (E_RNA) where: Base-Base interactions energy: -460.681 where: short stacking energy: -191.106 Base-Backbone interact. energy: -0.448 local terms energy: -189.743512 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -642.400448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.311659 (E_RNA) where: Base-Base interactions energy: -458.489 where: short stacking energy: -182.887 Base-Backbone interact. energy: -2.121 local terms energy: -189.701132 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -633.840914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.840914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.281544 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -165.957 Base-Backbone interact. energy: 0.489 local terms energy: -174.145048 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -580.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702738 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.595 local terms energy: -163.984933 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -572.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281311 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -153.179 Base-Backbone interact. energy: -1.117 local terms energy: -184.447287 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.995 (S_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: 344 Temperature: 1.150000 Total energy: -552.531315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216078 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -167.296 Base-Backbone interact. energy: 0.328 local terms energy: -148.398993 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -533.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081245 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -151.790 Base-Backbone interact. energy: 1.608 local terms energy: -146.540200 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -495.217760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.217760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174488 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.438 local terms energy: -131.965578 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. 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: -510.077113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374894 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -142.063 Base-Backbone interact. energy: -1.191 local terms energy: -148.982011 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -492.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.142389 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -135.034 Base-Backbone interact. energy: -1.277 local terms energy: -140.226301 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -648.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.422277 (E_RNA) where: Base-Base interactions energy: -460.119 where: short stacking energy: -181.155 Base-Backbone interact. energy: -1.642 local terms energy: -187.660650 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -620.146017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.146017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621713 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.128 local terms energy: -176.985765 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. 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: -626.971725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205636 (E_RNA) where: Base-Base interactions energy: -461.809 where: short stacking energy: -176.969 Base-Backbone interact. energy: 2.685 local terms energy: -168.081887 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.718519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019979 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -167.309 Base-Backbone interact. energy: 0.190 local terms energy: -166.467216 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909766 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -169.995 Base-Backbone interact. energy: -1.207 local terms energy: -169.712290 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -568.912692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532870 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.668 local terms energy: -158.346378 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -534.063135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849343 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -137.616 Base-Backbone interact. energy: 0.044 local terms energy: -149.386935 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. 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: -539.276451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953485 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -150.389 Base-Backbone interact. energy: 0.236 local terms energy: -155.418972 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -494.184802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950880 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -141.961 Base-Backbone interact. energy: -1.311 local terms energy: -128.713484 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -504.847369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377980 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -140.364 Base-Backbone interact. energy: 0.825 local terms energy: -136.477921 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -648.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.615208 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -179.957 Base-Backbone interact. energy: -1.261 local terms energy: -184.206426 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -612.569720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.569720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322314 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -162.835 Base-Backbone interact. energy: -1.742 local terms energy: -185.085528 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -623.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805548 (E_RNA) where: Base-Base interactions energy: -446.741 where: short stacking energy: -155.660 Base-Backbone interact. energy: -1.158 local terms energy: -177.906487 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781030 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -155.979 Base-Backbone interact. energy: -1.294 local terms energy: -189.099656 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 2.112 (S_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: 346 Temperature: 1.100000 Total energy: -578.199796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595368 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -160.153 Base-Backbone interact. energy: -2.022 local terms energy: -166.208964 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -562.954959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565227 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -150.826 Base-Backbone interact. energy: -1.385 local terms energy: -163.671782 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -540.544492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654815 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.010 local terms energy: -153.316136 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -507.317422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.317422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.887034 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -153.135 Base-Backbone interact. energy: -1.096 local terms energy: -152.257411 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 6.570 (S_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: -512.034945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.961777 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.868 local terms energy: -151.355115 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 1.927 (S_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: 346 Temperature: 1.350000 Total energy: -480.152422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876733 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.150 local terms energy: -132.714380 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -655.314364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.314364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.858668 (E_RNA) where: Base-Base interactions energy: -463.624 where: short stacking energy: -193.562 Base-Backbone interact. energy: -1.073 local terms energy: -191.160819 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -630.608764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444659 (E_RNA) where: Base-Base interactions energy: -454.514 where: short stacking energy: -172.706 Base-Backbone interact. energy: -1.037 local terms energy: -175.893242 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -594.132227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889293 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -162.925 Base-Backbone interact. energy: 0.217 local terms energy: -173.039704 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.757 (S_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: 347 Temperature: 1.050000 Total energy: -593.490785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547028 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -167.921 Base-Backbone interact. energy: -1.549 local terms energy: -178.549173 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -578.523610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263150 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -165.240 Base-Backbone interact. energy: 0.032 local terms energy: -158.698375 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -566.149631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323766 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -153.773 Base-Backbone interact. energy: 0.839 local terms energy: -173.398599 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -527.188709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.978991 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.411 local terms energy: -167.529819 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. 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: -510.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045976 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -136.146 Base-Backbone interact. energy: 1.040 local terms energy: -158.186262 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 5.845 (S_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: -542.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641676 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.264 local terms energy: -147.267980 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 2.021 (S_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: 347 Temperature: 1.350000 Total energy: -484.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407006 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -133.762 Base-Backbone interact. energy: -1.445 local terms energy: -136.244506 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -642.285164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.285164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267788 (E_RNA) where: Base-Base interactions energy: -461.936 where: short stacking energy: -189.154 Base-Backbone interact. energy: -0.506 local terms energy: -180.825397 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -644.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.710254 (E_RNA) where: Base-Base interactions energy: -461.232 where: short stacking energy: -176.541 Base-Backbone interact. energy: 2.089 local terms energy: -185.566993 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -608.892195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715032 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.597 local terms energy: -179.110977 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.642191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715919 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.813 local terms energy: -170.769483 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -574.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402740 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -154.763 Base-Backbone interact. energy: -1.616 local terms energy: -175.821328 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. 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: -573.840309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797801 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -166.620 Base-Backbone interact. energy: 2.385 local terms energy: -160.214510 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -528.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064356 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.250 local terms energy: -141.713900 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. 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: -517.943776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.409917 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.726 local terms energy: -149.114081 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -501.817627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.817627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694491 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.145 local terms energy: -129.354266 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -509.842990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601083 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.684 local terms energy: -146.003847 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -653.591599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.591599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.584201 (E_RNA) where: Base-Base interactions energy: -476.172 where: short stacking energy: -192.304 Base-Backbone interact. energy: 0.697 local terms energy: -179.109584 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -638.396254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.396254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.015165 (E_RNA) where: Base-Base interactions energy: -470.469 where: short stacking energy: -185.836 Base-Backbone interact. energy: -1.296 local terms energy: -167.250752 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -597.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864335 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.536 local terms energy: -167.636755 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -590.857551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692036 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -166.794 Base-Backbone interact. energy: 0.150 local terms energy: -165.522774 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -572.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847928 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.449 local terms energy: -167.223280 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -546.591985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.270223 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.764 local terms energy: -151.713508 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.678 (S_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: 349 Temperature: 1.200000 Total energy: -548.831838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765448 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.424 local terms energy: -156.423344 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -517.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.186012 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.696 local terms energy: -148.640327 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -494.288267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.288267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194014 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -139.034 Base-Backbone interact. energy: 1.910 local terms energy: -148.369636 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -479.734553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.734553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.925243 (E_RNA) where: Base-Base interactions energy: -354.495 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.231 local terms energy: -129.199191 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -659.699242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.699242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.394878 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -189.285 Base-Backbone interact. energy: -3.313 local terms energy: -183.958671 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -633.821039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.821039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.672162 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -164.180 Base-Backbone interact. energy: 2.259 local terms energy: -189.781701 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.317895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864499 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.759 local terms energy: -173.580668 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -589.177711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.177711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476855 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.730 local terms energy: -170.538417 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047153 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -162.057 Base-Backbone interact. energy: 0.936 local terms energy: -151.668668 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -547.953713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138866 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.621 local terms energy: -161.756624 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 1.185 (S_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: 350 Temperature: 1.200000 Total energy: -554.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200754 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.595 local terms energy: -149.282326 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -548.780912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227192 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -139.418 Base-Backbone interact. energy: 1.898 local terms energy: -150.146390 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -528.047551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.656486 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.873 local terms energy: -152.261901 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -494.460271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311465 (E_RNA) where: Base-Base interactions energy: -356.853 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.286 local terms energy: -138.172108 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -661.570585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435428 (E_RNA) where: Base-Base interactions energy: -466.151 where: short stacking energy: -190.824 Base-Backbone interact. energy: -1.338 local terms energy: -196.946660 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -604.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808193 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.386 local terms energy: -170.434460 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -610.072165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557606 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -172.389 Base-Backbone interact. energy: -1.933 local terms energy: -179.104680 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -593.713122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708565 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -170.063 Base-Backbone interact. energy: 6.345 local terms energy: -167.221640 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.995 (S_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: 351 Temperature: 1.100000 Total energy: -559.260553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699673 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -152.887 Base-Backbone interact. energy: 1.441 local terms energy: -168.173129 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -553.989875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590244 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.933 local terms energy: -166.652578 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 3.600 (S_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: 351 Temperature: 1.200000 Total energy: -532.228378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295431 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.105 local terms energy: -150.538305 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -548.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696365 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -166.703 Base-Backbone interact. energy: 0.382 local terms energy: -148.077889 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 1.945 (S_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: 351 Temperature: 1.300000 Total energy: -512.887249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.346666 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -144.073 Base-Backbone interact. energy: 0.280 local terms energy: -146.295268 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -496.998508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.998508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.306523 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -141.578 Base-Backbone interact. energy: -1.248 local terms energy: -140.294282 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -659.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.888050 (E_RNA) where: Base-Base interactions energy: -467.681 where: short stacking energy: -186.928 Base-Backbone interact. energy: -2.351 local terms energy: -193.856070 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -628.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.860281 (E_RNA) where: Base-Base interactions energy: -458.795 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.562 local terms energy: -169.503095 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.353406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930076 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -151.229 Base-Backbone interact. energy: -1.291 local terms energy: -175.048768 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917604 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -160.625 Base-Backbone interact. energy: 0.091 local terms energy: -168.358282 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -577.721243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182645 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -167.202 Base-Backbone interact. energy: -1.955 local terms energy: -155.933822 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 1.461 (S_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: 352 Temperature: 1.150000 Total energy: -547.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416863 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -154.766 Base-Backbone interact. energy: -1.141 local terms energy: -162.387591 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 2.252 (S_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: 352 Temperature: 1.200000 Total energy: -536.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424515 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.656 local terms energy: -150.915122 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 1.989 (S_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: 352 Temperature: 1.250000 Total energy: -537.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415128 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -155.937 Base-Backbone interact. energy: -1.821 local terms energy: -149.172694 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -495.171200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.171200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930001 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.943 local terms energy: -136.514055 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -531.994867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.821853 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.640 local terms energy: -145.793185 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -652.383481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.383481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.910450 (E_RNA) where: Base-Base interactions energy: -453.886 where: short stacking energy: -186.744 Base-Backbone interact. energy: -1.940 local terms energy: -200.084821 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -611.636427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.636427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487121 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.448 local terms energy: -190.176533 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.285808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634663 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -164.577 Base-Backbone interact. energy: 0.365 local terms energy: -172.291685 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.885212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832335 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.885 local terms energy: -180.176612 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.947 (S_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: 353 Temperature: 1.100000 Total energy: -556.851088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473658 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.875 local terms energy: -167.319376 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.623 (S_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: 353 Temperature: 1.150000 Total energy: -557.312554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446418 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -165.688 Base-Backbone interact. energy: -1.547 local terms energy: -155.220087 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -553.392743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322560 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.399 local terms energy: -162.078969 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -494.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952216 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -138.080 Base-Backbone interact. energy: 1.734 local terms energy: -129.439630 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -540.920250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277815 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -143.210 Base-Backbone interact. energy: -1.542 local terms energy: -154.710230 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -495.815453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.756675 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -128.831 Base-Backbone interact. energy: 0.898 local terms energy: -143.698111 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -652.288104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.288104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.710554 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -192.586 Base-Backbone interact. energy: 0.365 local terms energy: -187.408158 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -614.739258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923514 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -168.376 Base-Backbone interact. energy: -1.091 local terms energy: -171.374304 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -605.165566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570411 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -159.990 Base-Backbone interact. energy: -1.075 local terms energy: -175.377446 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297840 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.555 local terms energy: -167.540862 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 4.609 (S_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: 354 Temperature: 1.100000 Total energy: -579.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002066 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -160.869 Base-Backbone interact. energy: -1.132 local terms energy: -165.388051 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 1.888 (S_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: 354 Temperature: 1.150000 Total energy: -549.694685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532264 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.660 local terms energy: -173.541788 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 1.838 (S_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: 354 Temperature: 1.200000 Total energy: -535.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711638 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -156.687 Base-Backbone interact. energy: 1.718 local terms energy: -143.365292 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -504.344390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021969 (E_RNA) where: Base-Base interactions energy: -351.281 where: short stacking energy: -122.133 Base-Backbone interact. energy: -3.227 local terms energy: -151.514360 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -515.159976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.159976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447776 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -140.965 Base-Backbone interact. energy: 0.842 local terms energy: -135.233288 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 4.288 (S_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: 354 Temperature: 1.350000 Total energy: -481.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.822052 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -132.811 Base-Backbone interact. energy: -1.917 local terms energy: -133.503407 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -657.938232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.938232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.423647 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -184.706 Base-Backbone interact. energy: -0.192 local terms energy: -192.026424 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -645.166801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.841908 (E_RNA) where: Base-Base interactions energy: -463.313 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.710 local terms energy: -181.819310 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -612.940293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087511 (E_RNA) where: Base-Base interactions energy: -453.522 where: short stacking energy: -172.643 Base-Backbone interact. energy: -1.112 local terms energy: -158.453541 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -590.292131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229504 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.185 local terms energy: -170.269345 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -571.835574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716173 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -154.559 Base-Backbone interact. energy: -1.005 local terms energy: -154.802371 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.311369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090406 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.893 local terms energy: -155.936297 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -548.094975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315394 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -148.805 Base-Backbone interact. energy: -1.474 local terms energy: -152.879600 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -504.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022526 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.942 local terms energy: -147.937076 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -485.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056860 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.025 local terms energy: -137.224396 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -468.264926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.264926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.406057 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -116.935 Base-Backbone interact. energy: -1.386 local terms energy: -141.881161 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -660.699301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.699301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.931102 (E_RNA) where: Base-Base interactions energy: -464.647 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.850 local terms energy: -196.434322 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -620.797253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.797253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513662 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.357 local terms energy: -161.282691 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -598.326796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140387 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.558 local terms energy: -169.206840 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -604.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139679 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.856 local terms energy: -171.912174 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -584.993276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623705 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -167.099 Base-Backbone interact. energy: 0.267 local terms energy: -166.911711 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -546.297551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352404 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.630 local terms energy: -140.146304 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -559.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443082 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -160.701 Base-Backbone interact. energy: -1.013 local terms energy: -157.427449 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -508.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735954 (E_RNA) where: Base-Base interactions energy: -354.614 where: short stacking energy: -145.688 Base-Backbone interact. energy: -1.044 local terms energy: -157.078705 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. 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: -493.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.128245 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -147.442 Base-Backbone interact. energy: 0.410 local terms energy: -133.281436 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.355 (S_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: 356 Temperature: 1.350000 Total energy: -470.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348119 (E_RNA) where: Base-Base interactions energy: -335.590 where: short stacking energy: -119.252 Base-Backbone interact. energy: -1.244 local terms energy: -139.513661 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -656.445938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.445938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.421725 (E_RNA) where: Base-Base interactions energy: -468.082 where: short stacking energy: -179.497 Base-Backbone interact. energy: -1.692 local terms energy: -190.647765 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -626.283729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.283729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.567560 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -171.001 Base-Backbone interact. energy: -1.929 local terms energy: -182.388361 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -613.909260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.909260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393190 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -168.157 Base-Backbone interact. energy: -1.761 local terms energy: -165.135070 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -591.161606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149525 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.205 local terms energy: -175.163167 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.988 (S_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: 357 Temperature: 1.100000 Total energy: -567.651007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518988 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -163.825 Base-Backbone interact. energy: -1.047 local terms energy: -169.149330 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -547.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861299 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -153.921 Base-Backbone interact. energy: 1.901 local terms energy: -153.980010 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -554.558337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601307 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.035 local terms energy: -164.661077 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. 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: -515.281168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.281168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.171060 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -144.758 Base-Backbone interact. energy: 0.396 local terms energy: -145.459931 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.764793 (E_RNA) where: Base-Base interactions energy: -348.829 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.861 local terms energy: -150.074654 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -499.642994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.642994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521384 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.013 local terms energy: -129.732030 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -657.848476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.848476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.429968 (E_RNA) where: Base-Base interactions energy: -467.876 where: short stacking energy: -180.617 Base-Backbone interact. energy: 0.184 local terms energy: -192.738233 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -619.335749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.335749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.793979 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.951 local terms energy: -182.490764 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -603.034054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418078 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.755 local terms energy: -165.033666 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -603.926179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269976 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -164.505 Base-Backbone interact. energy: -2.012 local terms energy: -163.171074 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -584.283399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768322 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -164.237 Base-Backbone interact. energy: 1.221 local terms energy: -166.535478 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -561.142721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292354 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -151.941 Base-Backbone interact. energy: -2.083 local terms energy: -172.164179 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -548.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420471 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -157.261 Base-Backbone interact. energy: -2.490 local terms energy: -162.297594 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. 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: -537.329453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931260 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.276 local terms energy: -158.106606 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.602 (S_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: 358 Temperature: 1.300000 Total energy: -518.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713749 (E_RNA) where: Base-Base interactions energy: -364.989 where: short stacking energy: -149.261 Base-Backbone interact. energy: -2.573 local terms energy: -154.151850 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 3.109 (S_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: 358 Temperature: 1.350000 Total energy: -489.840489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511024 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.469 local terms energy: -148.543336 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -670.043665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.043665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.166812 (E_RNA) where: Base-Base interactions energy: -478.757 where: short stacking energy: -189.628 Base-Backbone interact. energy: 3.035 local terms energy: -195.445026 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -616.446006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.518075 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -171.462 Base-Backbone interact. energy: -1.911 local terms energy: -180.832514 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -577.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310564 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.616 local terms energy: -179.812890 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 2.795 (S_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: 359 Temperature: 1.050000 Total energy: -567.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259924 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -156.329 Base-Backbone interact. energy: -1.488 local terms energy: -168.889657 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -573.597258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314236 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.750 local terms energy: -156.357384 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -569.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804574 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.585 local terms energy: -160.997211 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -552.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214495 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -135.487 Base-Backbone interact. energy: 3.280 local terms energy: -165.159328 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -521.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997546 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -142.130 Base-Backbone interact. energy: -1.240 local terms energy: -144.861362 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -499.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.304829 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.325 local terms energy: -133.466680 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 4.717 (S_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: 359 Temperature: 1.350000 Total energy: -493.844516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.251277 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.624 local terms energy: -140.648585 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -661.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.677680 (E_RNA) where: Base-Base interactions energy: -465.155 where: short stacking energy: -196.057 Base-Backbone interact. energy: 1.040 local terms energy: -200.562354 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.708845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449189 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -167.997 Base-Backbone interact. energy: -2.667 local terms energy: -192.898369 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.651523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597855 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -164.889 Base-Backbone interact. energy: -2.844 local terms energy: -162.016500 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -570.228706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255710 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.714 local terms energy: -166.391118 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162741 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -159.982 Base-Backbone interact. energy: -1.749 local terms energy: -175.627042 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -557.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.298901 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.053 local terms energy: -165.361147 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -555.892469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.892469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097758 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -158.101 Base-Backbone interact. energy: -1.154 local terms energy: -148.294748 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 4.205 (S_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: 360 Temperature: 1.250000 Total energy: -543.382127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068226 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.451 local terms energy: -154.083902 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -518.855650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.855650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918261 (E_RNA) where: Base-Base interactions energy: -370.782 where: short stacking energy: -130.907 Base-Backbone interact. energy: 0.720 local terms energy: -151.855435 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 3.063 (S_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: -493.478409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.478409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292039 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.444 local terms energy: -137.610087 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -651.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.644833 (E_RNA) where: Base-Base interactions energy: -463.571 where: short stacking energy: -176.924 Base-Backbone interact. energy: -1.490 local terms energy: -186.583031 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -608.949884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.338574 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.778 local terms energy: -179.940545 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -614.307510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.415359 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -182.195 Base-Backbone interact. energy: -1.136 local terms energy: -187.113082 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.755152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214440 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.561 local terms energy: -159.297055 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -557.298438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742642 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -163.359 Base-Backbone interact. energy: 0.367 local terms energy: -161.231991 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -548.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293902 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.351 local terms energy: -140.717732 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -541.487309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691404 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -155.350 Base-Backbone interact. energy: -1.512 local terms energy: -158.034801 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -538.463674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256596 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.602 local terms energy: -144.112663 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -514.200840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.200840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679024 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -143.484 Base-Backbone interact. energy: -1.979 local terms energy: -152.574320 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 6.478 (S_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: -488.681221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.330202 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -132.223 Base-Backbone interact. energy: 0.224 local terms energy: -137.569614 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -648.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.496188 (E_RNA) where: Base-Base interactions energy: -450.179 where: short stacking energy: -182.405 Base-Backbone interact. energy: -2.661 local terms energy: -195.656299 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -616.904587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.904587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195762 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -173.542 Base-Backbone interact. energy: 0.067 local terms energy: -176.669864 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -616.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187467 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.738 local terms energy: -169.305157 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.406772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545673 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.424 local terms energy: -168.416906 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.857991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338301 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.838 local terms energy: -159.181696 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -532.160814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.160814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407873 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -141.904 Base-Backbone interact. energy: 1.643 local terms energy: -140.214683 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -553.074978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339388 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -156.669 Base-Backbone interact. energy: -1.032 local terms energy: -140.452128 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -531.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786195 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.332 local terms energy: -154.773081 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -512.805062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864513 (E_RNA) where: Base-Base interactions energy: -356.104 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.213 local terms energy: -158.547504 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -515.998435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.998435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.615654 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -145.467 Base-Backbone interact. energy: 0.808 local terms energy: -130.171432 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -653.119254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.119254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784976 (E_RNA) where: Base-Base interactions energy: -476.012 where: short stacking energy: -181.088 Base-Backbone interact. energy: 2.667 local terms energy: -180.439904 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -616.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418316 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -177.956 Base-Backbone interact. energy: -0.383 local terms energy: -187.020345 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -605.382242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949063 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -160.621 Base-Backbone interact. energy: -1.005 local terms energy: -180.658392 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -608.626015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670044 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.044 local terms energy: -171.601931 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -584.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.013808 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -166.626 Base-Backbone interact. energy: 2.335 local terms energy: -156.044436 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -588.076274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348594 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -167.504 Base-Backbone interact. energy: -1.770 local terms energy: -162.450716 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -540.518849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647880 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -139.680 Base-Backbone interact. energy: -2.299 local terms energy: -143.257605 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -535.714979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.714979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.629786 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -153.949 Base-Backbone interact. energy: 3.896 local terms energy: -140.038797 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -512.176018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.176018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691177 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.351 local terms energy: -138.533666 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 1.515 (S_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: 363 Temperature: 1.350000 Total energy: -502.272616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.272616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.410373 (E_RNA) where: Base-Base interactions energy: -367.004 where: short stacking energy: -141.516 Base-Backbone interact. energy: -1.781 local terms energy: -142.624641 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -662.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.294515 (E_RNA) where: Base-Base interactions energy: -468.438 where: short stacking energy: -189.288 Base-Backbone interact. energy: -2.419 local terms energy: -192.437860 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -609.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606196 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -161.800 Base-Backbone interact. energy: 0.274 local terms energy: -178.992699 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520440 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.061 local terms energy: -156.622403 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -606.268220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.842159 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.499 local terms energy: -164.057850 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453610 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -168.170 Base-Backbone interact. energy: 2.441 local terms energy: -172.657727 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -570.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229646 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.515 local terms energy: -162.825245 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -532.961158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.961158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975719 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -134.480 Base-Backbone interact. energy: -1.696 local terms energy: -173.797129 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -520.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276653 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -130.009 Base-Backbone interact. energy: 0.785 local terms energy: -154.794594 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -537.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910806 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.524 local terms energy: -167.343123 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 5.109 (S_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: 364 Temperature: 1.350000 Total energy: -494.568075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.695914 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.605 local terms energy: -146.564819 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -664.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.273374 (E_RNA) where: Base-Base interactions energy: -469.418 where: short stacking energy: -180.465 Base-Backbone interact. energy: 0.246 local terms energy: -196.101144 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -613.352129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698178 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -171.299 Base-Backbone interact. energy: -1.681 local terms energy: -179.081074 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.967743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965346 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -168.525 Base-Backbone interact. energy: 0.032 local terms energy: -169.498443 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.998 (S_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: -590.384901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505932 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.543 local terms energy: -160.432756 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -570.982899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.202343 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -163.105 Base-Backbone interact. energy: 1.869 local terms energy: -168.373605 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.008808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342837 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -155.358 Base-Backbone interact. energy: -1.659 local terms energy: -168.720685 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -534.207256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266063 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.835 local terms energy: -143.896692 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -530.685006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111022 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -160.543 Base-Backbone interact. energy: 1.948 local terms energy: -147.190744 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -511.083660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514434 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.459 local terms energy: -153.232791 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 2.431 (S_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: 365 Temperature: 1.350000 Total energy: -476.549311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489343 (E_RNA) where: Base-Base interactions energy: -331.516 where: short stacking energy: -127.956 Base-Backbone interact. energy: 1.024 local terms energy: -147.997831 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -664.748291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.748291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.145301 (E_RNA) where: Base-Base interactions energy: -465.590 where: short stacking energy: -178.580 Base-Backbone interact. energy: -2.925 local terms energy: -196.629603 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -620.593990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.353683 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -175.135 Base-Backbone interact. energy: 0.167 local terms energy: -191.023121 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -607.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250580 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -160.968 Base-Backbone interact. energy: 1.432 local terms energy: -180.750486 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -589.136310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165788 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.431 local terms energy: -164.676462 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496979 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.110 local terms energy: -173.270061 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.885513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204078 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -146.904 Base-Backbone interact. energy: 2.297 local terms energy: -174.311710 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -527.192607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699338 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -145.079 Base-Backbone interact. energy: 3.717 local terms energy: -147.855302 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -509.519402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105984 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.132 local terms energy: -137.356977 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 1.587 (S_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: 366 Temperature: 1.300000 Total energy: -499.074053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.074053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816468 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.588 local terms energy: -143.829588 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -499.876906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171793 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -137.599 Base-Backbone interact. energy: -1.803 local terms energy: -141.075145 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -660.083856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.635592 (E_RNA) where: Base-Base interactions energy: -473.263 where: short stacking energy: -189.758 Base-Backbone interact. energy: 0.206 local terms energy: -187.578557 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -623.397155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.397155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.864291 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.759 local terms energy: -180.952523 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395017 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -160.401 Base-Backbone interact. energy: -1.450 local terms energy: -178.978307 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -571.812826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705457 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -166.999 Base-Backbone interact. energy: -1.412 local terms energy: -172.216907 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -568.667810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.667810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061496 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.437 local terms energy: -172.284328 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -546.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168152 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -148.174 Base-Backbone interact. energy: 0.499 local terms energy: -154.504774 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -542.582763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947614 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.656 local terms energy: -156.801308 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -514.304727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.291658 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -146.589 Base-Backbone interact. energy: -1.005 local terms energy: -149.834261 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -499.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.817933 (E_RNA) where: Base-Base interactions energy: -350.640 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.602 local terms energy: -151.576141 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -479.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.238687 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -128.337 Base-Backbone interact. energy: 0.602 local terms energy: -152.264952 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 4.007 (S_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: 368 Temperature: 0.900000 Total energy: -645.755183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.755183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.078664 (E_RNA) where: Base-Base interactions energy: -457.833 where: short stacking energy: -177.245 Base-Backbone interact. energy: -3.704 local terms energy: -185.542005 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -646.807938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.807938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863971 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -189.356 Base-Backbone interact. energy: -1.631 local terms energy: -195.778567 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -601.961839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378826 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -181.607 Base-Backbone interact. energy: -1.884 local terms energy: -165.320963 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -580.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994328 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -161.708 Base-Backbone interact. energy: -1.495 local terms energy: -182.666125 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -555.812954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085171 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -148.847 Base-Backbone interact. energy: 2.452 local terms energy: -165.583517 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 7.272 (S_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: 368 Temperature: 1.150000 Total energy: -547.673170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370237 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -151.440 Base-Backbone interact. energy: -2.201 local terms energy: -165.174916 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -543.105059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371380 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -143.971 Base-Backbone interact. energy: -1.339 local terms energy: -160.285046 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -529.520059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636389 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -141.701 Base-Backbone interact. energy: 0.111 local terms energy: -150.370479 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 2.116 (S_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: 368 Temperature: 1.300000 Total energy: -484.704941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.704941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628547 (E_RNA) where: Base-Base interactions energy: -358.034 where: short stacking energy: -132.549 Base-Backbone interact. energy: -1.717 local terms energy: -127.877008 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -449.642527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.642527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.072887 (E_RNA) where: Base-Base interactions energy: -325.811 where: short stacking energy: -125.850 Base-Backbone interact. energy: -1.519 local terms energy: -127.742508 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -644.226520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.226520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.596712 (E_RNA) where: Base-Base interactions energy: -449.919 where: short stacking energy: -178.324 Base-Backbone interact. energy: -1.073 local terms energy: -193.605120 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -613.639564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383593 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -176.797 Base-Backbone interact. energy: 0.311 local terms energy: -179.395524 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -641.006070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.006070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.724397 (E_RNA) where: Base-Base interactions energy: -455.042 where: short stacking energy: -177.886 Base-Backbone interact. energy: -0.924 local terms energy: -185.758803 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.870224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664087 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -165.457 Base-Backbone interact. energy: 0.692 local terms energy: -167.339489 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -569.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739996 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -154.629 Base-Backbone interact. energy: -4.082 local terms energy: -161.785493 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -566.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334852 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.882 local terms energy: -162.632512 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -536.363161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102556 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -149.961 Base-Backbone interact. energy: 2.291 local terms energy: -154.501674 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -512.479794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994717 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -136.973 Base-Backbone interact. energy: 0.154 local terms energy: -153.115110 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 1.515 (S_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: 369 Temperature: 1.300000 Total energy: -476.356730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.356730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.403719 (E_RNA) where: Base-Base interactions energy: -338.339 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.851 local terms energy: -140.213666 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 3.047 (S_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: 369 Temperature: 1.350000 Total energy: -466.810729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.810729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322033 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -145.378 Base-Backbone interact. energy: 6.998 local terms energy: -136.037115 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -626.205432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.205432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.646534 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.718 local terms energy: -180.544636 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -628.567545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.567545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.763145 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -178.497 Base-Backbone interact. energy: 0.932 local terms energy: -186.422877 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -653.527630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.527630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.460226 (E_RNA) where: Base-Base interactions energy: -466.102 where: short stacking energy: -187.660 Base-Backbone interact. energy: -1.451 local terms energy: -187.907097 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. 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: -587.057835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750944 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -165.046 Base-Backbone interact. energy: 0.395 local terms energy: -167.174492 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -577.188191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546609 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -161.687 Base-Backbone interact. energy: -1.001 local terms energy: -174.959512 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -558.587181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273574 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -159.543 Base-Backbone interact. energy: -2.807 local terms energy: -162.631300 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -577.312376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099543 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.162 local terms energy: -165.461185 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -514.418849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405017 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -142.379 Base-Backbone interact. energy: 2.732 local terms energy: -147.312430 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 4.986 (S_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: 370 Temperature: 1.300000 Total energy: -506.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426599 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -139.598 Base-Backbone interact. energy: 0.823 local terms energy: -156.671990 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -481.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.075478 (E_RNA) where: Base-Base interactions energy: -334.875 where: short stacking energy: -135.517 Base-Backbone interact. energy: 1.022 local terms energy: -158.222501 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -631.644360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.644360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.927949 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -171.193 Base-Backbone interact. energy: 0.072 local terms energy: -177.450720 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -645.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.760232 (E_RNA) where: Base-Base interactions energy: -465.161 where: short stacking energy: -188.851 Base-Backbone interact. energy: -1.845 local terms energy: -181.754247 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 2.932 (S_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: 371 Temperature: 1.000000 Total energy: -610.217265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.217265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.745314 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -168.810 Base-Backbone interact. energy: 0.019 local terms energy: -174.000267 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.726891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380119 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.821 local terms energy: -165.258815 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -581.992197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147109 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -161.688 Base-Backbone interact. energy: 1.028 local terms energy: -171.163722 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.746435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611049 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.529 local terms energy: -155.650524 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -530.459448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.057487 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -137.964 Base-Backbone interact. energy: 0.367 local terms energy: -158.319917 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -539.618372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683173 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -142.181 Base-Backbone interact. energy: 2.565 local terms energy: -156.453719 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.065 (S_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: 371 Temperature: 1.300000 Total energy: -477.205580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981276 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -125.844 Base-Backbone interact. energy: -1.030 local terms energy: -128.029721 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -443.293967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.616539 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.339 local terms energy: -120.735785 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -645.140952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.140952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.604344 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.545 local terms energy: -193.087792 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -602.907947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879469 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -167.783 Base-Backbone interact. energy: -1.493 local terms energy: -182.740180 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.886772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465424 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.860 local terms energy: -174.985001 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 1.579 (S_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: 372 Temperature: 1.050000 Total energy: -590.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308567 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.889 local terms energy: -171.034456 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -568.696648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195770 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -148.569 Base-Backbone interact. energy: -1.095 local terms energy: -161.994583 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -574.105636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629465 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.594 local terms energy: -162.030413 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -541.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023750 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.556 local terms energy: -154.916766 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312964 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -145.566 Base-Backbone interact. energy: -1.070 local terms energy: -147.710583 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -477.841471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346256 (E_RNA) where: Base-Base interactions energy: -352.763 where: short stacking energy: -132.818 Base-Backbone interact. energy: 0.942 local terms energy: -127.525663 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -471.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.880723 (E_RNA) where: Base-Base interactions energy: -348.161 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.099 local terms energy: -135.819073 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -645.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.541196 (E_RNA) where: Base-Base interactions energy: -462.489 where: short stacking energy: -185.811 Base-Backbone interact. energy: -1.066 local terms energy: -182.985898 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -611.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326800 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.271 local terms energy: -182.149916 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.019197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345275 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.477 local terms energy: -169.262143 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -600.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364583 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -154.019 Base-Backbone interact. energy: -1.272 local terms energy: -173.594093 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -584.773117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206647 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -152.752 Base-Backbone interact. energy: 0.394 local terms energy: -160.162415 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -551.873401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273765 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.733 local terms energy: -161.614226 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -532.618867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646986 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -140.225 Base-Backbone interact. energy: 0.879 local terms energy: -146.097248 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -527.408686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332868 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.472 local terms energy: -162.382656 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -493.323032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504192 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.678 local terms energy: -133.676399 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -484.124084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.124084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.187143 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -132.165 Base-Backbone interact. energy: 0.815 local terms energy: -159.940879 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -646.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.630993 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -181.892 Base-Backbone interact. energy: -1.511 local terms energy: -201.235809 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -625.157731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.157731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.495560 (E_RNA) where: Base-Base interactions energy: -451.199 where: short stacking energy: -165.480 Base-Backbone interact. energy: -1.559 local terms energy: -172.737510 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -595.606959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166228 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -162.764 Base-Backbone interact. energy: -1.096 local terms energy: -168.472051 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.229944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654155 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.292 local terms energy: -161.907858 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -560.796502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820890 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.335 local terms energy: -163.096615 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675268 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.672 local terms energy: -165.452997 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -515.075898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.075898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569989 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.207 local terms energy: -141.037519 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -526.483423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.483423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.898587 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -145.929 Base-Backbone interact. energy: 0.654 local terms energy: -152.770973 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 4.415 (S_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: 374 Temperature: 1.300000 Total energy: -511.222582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.222582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366492 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -132.624 Base-Backbone interact. energy: -1.823 local terms energy: -152.417777 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -500.016091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335807 (E_RNA) where: Base-Base interactions energy: -348.109 where: short stacking energy: -129.069 Base-Backbone interact. energy: -1.246 local terms energy: -152.980642 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -654.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.349890 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -190.457 Base-Backbone interact. energy: -0.626 local terms energy: -195.675939 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -607.525907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.525907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.010651 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -156.634 Base-Backbone interact. energy: -2.057 local terms energy: -188.474858 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -605.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367027 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -154.982 Base-Backbone interact. energy: -1.161 local terms energy: -178.840842 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -573.140240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294133 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -151.676 Base-Backbone interact. energy: 0.252 local terms energy: -172.046246 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.225922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866563 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -164.732 Base-Backbone interact. energy: 0.792 local terms energy: -164.520323 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -526.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961851 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.105 local terms energy: -153.175804 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -543.538887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886468 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -149.473 Base-Backbone interact. energy: 2.354 local terms energy: -172.854129 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. 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: -522.526950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544706 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.863 local terms energy: -150.195665 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 4.018 (S_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: 375 Temperature: 1.300000 Total energy: -516.121490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407037 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -141.623 Base-Backbone interact. energy: -1.039 local terms energy: -145.169887 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 2.286 (S_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: 375 Temperature: 1.350000 Total energy: -510.767308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.663155 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.980 local terms energy: -148.782589 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -655.689480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.689480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.077988 (E_RNA) where: Base-Base interactions energy: -464.451 where: short stacking energy: -180.320 Base-Backbone interact. energy: -1.444 local terms energy: -190.183405 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -618.572680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.572680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267738 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -182.390 Base-Backbone interact. energy: -1.019 local terms energy: -188.748503 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -606.426709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549823 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -170.962 Base-Backbone interact. energy: 0.877 local terms energy: -196.838011 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.682498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016014 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -162.445 Base-Backbone interact. energy: -1.947 local terms energy: -173.809556 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -544.751797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592247 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -148.984 Base-Backbone interact. energy: -1.393 local terms energy: -153.084667 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -543.561436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353853 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.492 local terms energy: -152.102778 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.792 (S_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: 376 Temperature: 1.200000 Total energy: -530.746971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.746971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553976 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.855 local terms energy: -148.216019 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -533.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769405 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.419 local terms energy: -146.256680 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -516.462564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551754 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.901 local terms energy: -148.651194 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.089 (S_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: 376 Temperature: 1.350000 Total energy: -475.708919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732586 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -121.969 Base-Backbone interact. energy: -2.069 local terms energy: -136.471644 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -648.886215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.886215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.680174 (E_RNA) where: Base-Base interactions energy: -466.151 where: short stacking energy: -184.910 Base-Backbone interact. energy: -1.175 local terms energy: -182.354128 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -604.664503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178059 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -164.399 Base-Backbone interact. energy: 0.409 local terms energy: -183.138348 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.053883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063544 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.632 local terms energy: -178.356703 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 2.010 (S_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: -568.927173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477716 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -145.594 Base-Backbone interact. energy: -1.977 local terms energy: -178.619153 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -577.389239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069136 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -155.614 Base-Backbone interact. energy: -1.999 local terms energy: -150.695429 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.680 (S_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: 377 Temperature: 1.150000 Total energy: -534.832874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436749 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -146.920 Base-Backbone interact. energy: 0.800 local terms energy: -149.203725 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -531.257392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.257392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145781 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -152.066 Base-Backbone interact. energy: -1.991 local terms energy: -162.180367 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432896 (E_RNA) where: Base-Base interactions energy: -380.067 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.833 local terms energy: -142.532639 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -528.379287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.379287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.641563 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.891 local terms energy: -134.179027 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -460.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.905800 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -136.731 Base-Backbone interact. energy: 3.392 local terms energy: -130.956600 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -659.404159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.404159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.487680 (E_RNA) where: Base-Base interactions energy: -464.997 where: short stacking energy: -183.929 Base-Backbone interact. energy: -1.167 local terms energy: -194.324295 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -627.723679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.723679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.257780 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -174.095 Base-Backbone interact. energy: -1.346 local terms energy: -176.312462 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -602.968647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920697 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -159.717 Base-Backbone interact. energy: 1.923 local terms energy: -179.154907 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.959065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405064 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.174 local terms energy: -171.443196 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184804 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -156.879 Base-Backbone interact. energy: 0.639 local terms energy: -159.220369 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 2.248 (S_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: 378 Temperature: 1.150000 Total energy: -553.669401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287460 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -147.909 Base-Backbone interact. energy: -1.799 local terms energy: -154.989084 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -542.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846415 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.808 local terms energy: -148.806433 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -508.303966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.060062 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -143.057 Base-Backbone interact. energy: -1.342 local terms energy: -146.683881 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. 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: -507.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.845508 (E_RNA) where: Base-Base interactions energy: -365.796 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.574 local terms energy: -146.475573 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -475.721273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.721273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722961 (E_RNA) where: Base-Base interactions energy: -337.728 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.502 local terms energy: -142.497675 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -653.670423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.670423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.633996 (E_RNA) where: Base-Base interactions energy: -466.556 where: short stacking energy: -186.962 Base-Backbone interact. energy: -1.235 local terms energy: -187.842299 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -620.512408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.512408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988503 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.592 local terms energy: -195.094495 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -608.417967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.417967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.928952 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.579 local terms energy: -177.120248 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494668 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -177.421 Base-Backbone interact. energy: -1.224 local terms energy: -178.694515 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -570.248234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853967 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -159.608 Base-Backbone interact. energy: 0.335 local terms energy: -159.798946 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.039070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014848 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.562 local terms energy: -173.892614 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -539.996583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.996583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356245 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -147.958 Base-Backbone interact. energy: 1.106 local terms energy: -162.951459 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -542.720688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799490 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.602 local terms energy: -162.637941 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.079 (S_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: 379 Temperature: 1.300000 Total energy: -493.498134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315169 (E_RNA) where: Base-Base interactions energy: -343.957 where: short stacking energy: -125.129 Base-Backbone interact. energy: 1.582 local terms energy: -154.940325 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -487.308814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.780252 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -147.401 Base-Backbone interact. energy: -1.504 local terms energy: -132.554634 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -643.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.725432 (E_RNA) where: Base-Base interactions energy: -452.106 where: short stacking energy: -175.370 Base-Backbone interact. energy: -1.146 local terms energy: -191.473858 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -622.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.866959 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -175.414 Base-Backbone interact. energy: -1.806 local terms energy: -192.026516 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -603.851329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089516 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -159.581 Base-Backbone interact. energy: -1.758 local terms energy: -176.871898 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -578.274899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.274899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074655 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.944 local terms energy: -172.902844 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.542007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899765 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.622 local terms energy: -164.554614 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -566.514771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233668 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.492 local terms energy: -168.897422 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -550.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180374 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -155.852 Base-Backbone interact. energy: 0.207 local terms energy: -161.737002 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -480.529370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.529370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.354626 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -137.915 Base-Backbone interact. energy: 3.946 local terms energy: -128.223685 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -483.661593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.661593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641898 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -132.083 Base-Backbone interact. energy: 2.332 local terms energy: -132.338073 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -486.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.998333 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -145.005 Base-Backbone interact. energy: -1.238 local terms energy: -118.724485 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -653.120086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.120086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.759858 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -185.138 Base-Backbone interact. energy: 0.098 local terms energy: -194.465671 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -623.069317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.069317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.779277 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -164.543 Base-Backbone interact. energy: -1.363 local terms energy: -175.040001 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.868816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326504 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -166.559 Base-Backbone interact. energy: 0.579 local terms energy: -174.143378 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.032183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368542 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -168.150 Base-Backbone interact. energy: 1.759 local terms energy: -174.388934 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -552.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025748 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.517 local terms energy: -156.878093 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -567.644569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626591 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.552 local terms energy: -180.173190 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.982 (S_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: 381 Temperature: 1.200000 Total energy: -531.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990918 (E_RNA) where: Base-Base interactions energy: -385.816 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.815 local terms energy: -146.360439 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -476.610991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651023 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.400 local terms energy: -137.139585 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 7.040 (S_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: 381 Temperature: 1.300000 Total energy: -477.146247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.350504 (E_RNA) where: Base-Base interactions energy: -339.503 where: short stacking energy: -120.950 Base-Backbone interact. energy: -1.647 local terms energy: -140.200520 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -501.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.137157 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.853 local terms energy: -150.972258 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -662.816535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.816535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.676721 (E_RNA) where: Base-Base interactions energy: -468.224 where: short stacking energy: -191.287 Base-Backbone interact. energy: -1.058 local terms energy: -194.394140 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -622.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.964876 (E_RNA) where: Base-Base interactions energy: -452.711 where: short stacking energy: -178.965 Base-Backbone interact. energy: 0.899 local terms energy: -171.152825 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.029425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458316 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -166.208 Base-Backbone interact. energy: -1.402 local terms energy: -181.475847 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -566.860054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762259 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -161.970 Base-Backbone interact. energy: -1.274 local terms energy: -164.657084 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 5.902 (S_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: 382 Temperature: 1.100000 Total energy: -559.033685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529220 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.986 local terms energy: -159.917181 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -541.975982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216866 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -143.519 Base-Backbone interact. energy: -2.483 local terms energy: -170.654210 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -541.789364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776966 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.195 local terms energy: -158.681396 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -480.576682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.576682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761600 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -133.627 Base-Backbone interact. energy: -1.146 local terms energy: -145.967813 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -488.450856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960464 (E_RNA) where: Base-Base interactions energy: -351.013 where: short stacking energy: -130.190 Base-Backbone interact. energy: -1.095 local terms energy: -138.852667 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 2.510 (S_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: 382 Temperature: 1.350000 Total energy: -493.808143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.808143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.437011 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.951 local terms energy: -142.009388 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -660.240338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.240338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.586728 (E_RNA) where: Base-Base interactions energy: -462.725 where: short stacking energy: -191.751 Base-Backbone interact. energy: -2.462 local terms energy: -199.399826 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 4.346 (S_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: 383 Temperature: 0.950000 Total energy: -607.364714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.364714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376255 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.231 local terms energy: -182.996587 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -604.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642708 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -161.324 Base-Backbone interact. energy: 0.147 local terms energy: -159.705523 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -580.449765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794588 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -178.955 Base-Backbone interact. energy: -1.923 local terms energy: -171.454956 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -566.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047260 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -158.968 Base-Backbone interact. energy: -1.309 local terms energy: -162.050390 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -545.220249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.220249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377036 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -154.488 Base-Backbone interact. energy: -1.069 local terms energy: -162.213585 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -545.493556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307370 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -147.186 Base-Backbone interact. energy: -1.490 local terms energy: -155.963467 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -504.733018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072921 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.345 local terms energy: -149.382204 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -462.859222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.163022 (E_RNA) where: Base-Base interactions energy: -340.271 where: short stacking energy: -131.175 Base-Backbone interact. energy: 1.656 local terms energy: -129.548443 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 5.304 (S_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: 383 Temperature: 1.350000 Total energy: -486.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.005948 (E_RNA) where: Base-Base interactions energy: -347.176 where: short stacking energy: -141.398 Base-Backbone interact. energy: -2.219 local terms energy: -140.611139 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -659.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.005894 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -192.703 Base-Backbone interact. energy: -1.302 local terms energy: -189.005092 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.664315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.199699 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.567 local terms energy: -172.864229 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -612.735342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723929 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.933 local terms energy: -164.554929 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -578.677865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428847 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -150.437 Base-Backbone interact. energy: 2.035 local terms energy: -173.821708 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.307216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.307216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951067 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -160.879 Base-Backbone interact. energy: 0.523 local terms energy: -150.150649 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -556.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767852 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -160.497 Base-Backbone interact. energy: -2.583 local terms energy: -173.660131 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -537.542071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457658 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.384 local terms energy: -161.778252 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 1.916 (S_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: 384 Temperature: 1.250000 Total energy: -529.349462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.349462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977208 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.907 local terms energy: -141.893742 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -487.820668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.820668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.871767 (E_RNA) where: Base-Base interactions energy: -344.108 where: short stacking energy: -134.400 Base-Backbone interact. energy: 1.156 local terms energy: -145.918923 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -473.364475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.069023 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -132.209 Base-Backbone interact. energy: -1.553 local terms energy: -137.449567 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -653.816167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.816167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.696740 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -197.132 Base-Backbone interact. energy: -0.309 local terms energy: -174.446766 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -607.266972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151729 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -174.742 Base-Backbone interact. energy: -1.658 local terms energy: -166.639840 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -600.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383520 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -175.156 Base-Backbone interact. energy: -1.058 local terms energy: -179.190147 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -601.666479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640206 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.780 local terms energy: -168.566668 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -563.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589231 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -161.953 Base-Backbone interact. energy: 0.479 local terms energy: -162.225187 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -553.569289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909720 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -153.745 Base-Backbone interact. energy: -1.135 local terms energy: -158.883981 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 6.340 (S_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: -539.953462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187628 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.839 local terms energy: -147.505706 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -551.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385324 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -164.167 Base-Backbone interact. energy: -1.878 local terms energy: -157.570483 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -473.106162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.093377 (E_RNA) where: Base-Base interactions energy: -356.381 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.382 local terms energy: -121.330474 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -511.907621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.907621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113898 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -136.560 Base-Backbone interact. energy: -1.258 local terms energy: -160.120156 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -650.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.622132 (E_RNA) where: Base-Base interactions energy: -461.567 where: short stacking energy: -194.835 Base-Backbone interact. energy: 0.131 local terms energy: -190.185564 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.270702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030923 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.942 local terms energy: -170.425546 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.289984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349951 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -164.456 Base-Backbone interact. energy: 0.861 local terms energy: -179.534047 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 4.060 (S_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: 386 Temperature: 1.050000 Total energy: -599.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116559 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.594 local terms energy: -176.236363 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -566.853623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602834 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -154.560 Base-Backbone interact. energy: -1.619 local terms energy: -161.417177 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 2.749 (S_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: 386 Temperature: 1.150000 Total energy: -562.712145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676327 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -152.453 Base-Backbone interact. energy: 5.339 local terms energy: -161.634992 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -541.357592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.706846 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -137.652 Base-Backbone interact. energy: -1.840 local terms energy: -169.335806 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -511.919067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968598 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -139.671 Base-Backbone interact. energy: -1.003 local terms energy: -163.111713 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 2.050 (S_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: 386 Temperature: 1.300000 Total energy: -493.882024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805540 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -147.080 Base-Backbone interact. energy: 0.089 local terms energy: -129.087010 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -502.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.424194 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -127.095 Base-Backbone interact. energy: -1.947 local terms energy: -148.584253 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -655.639828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.639828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.994583 (E_RNA) where: Base-Base interactions energy: -466.647 where: short stacking energy: -181.258 Base-Backbone interact. energy: -1.064 local terms energy: -189.283165 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 1.355 (S_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: 387 Temperature: 0.950000 Total energy: -615.273679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.037752 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -173.499 Base-Backbone interact. energy: -1.697 local terms energy: -176.834933 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -588.715968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348369 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.254 local terms energy: -175.648383 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.499432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581868 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -160.212 Base-Backbone interact. energy: -1.326 local terms energy: -166.216464 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.055008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032781 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.550 local terms energy: -149.957578 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -555.663281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.663281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098616 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.902 local terms energy: -151.346114 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -574.186847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897245 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -158.727 Base-Backbone interact. energy: -1.007 local terms energy: -149.700059 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -521.044640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077194 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.608 local terms energy: -167.473023 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 3.033 (S_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: 387 Temperature: 1.300000 Total energy: -510.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577702 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.015 local terms energy: -153.198354 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 1.985 (S_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: 387 Temperature: 1.350000 Total energy: -478.334093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.824978 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -124.566 Base-Backbone interact. energy: -1.881 local terms energy: -136.510529 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -658.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.328892 (E_RNA) where: Base-Base interactions energy: -469.762 where: short stacking energy: -192.302 Base-Backbone interact. energy: -1.789 local terms energy: -187.778504 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 1.135 (S_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: 388 Temperature: 0.950000 Total energy: -605.172759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248722 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -174.462 Base-Backbone interact. energy: -1.031 local terms energy: -178.910090 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.319682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570124 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.935 local terms energy: -168.903623 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -594.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586536 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.770 local terms energy: -180.395596 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565856 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.991 local terms energy: -162.354808 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -566.366286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843280 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.917 local terms energy: -168.090328 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -525.622195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.622195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657343 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.341 local terms energy: -162.112210 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -525.241757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735997 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.181 local terms energy: -149.580653 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -518.020553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.491833 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.478 local terms energy: -143.398829 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -494.943172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.943172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832222 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -136.104 Base-Backbone interact. energy: -1.148 local terms energy: -149.905507 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -657.638583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.638583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.479861 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -192.810 Base-Backbone interact. energy: -3.725 local terms energy: -191.586178 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.944151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673949 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -165.923 Base-Backbone interact. energy: -1.841 local terms energy: -178.405128 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -608.991878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.991878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182698 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.727 local terms energy: -173.405916 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -624.297071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.297071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.049459 (E_RNA) where: Base-Base interactions energy: -457.071 where: short stacking energy: -178.552 Base-Backbone interact. energy: 2.889 local terms energy: -170.868116 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -594.223216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644625 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -163.027 Base-Backbone interact. energy: -1.875 local terms energy: -165.641962 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -546.920079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.920079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.077009 (E_RNA) where: Base-Base interactions energy: -386.367 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.662 local terms energy: -162.047502 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -561.089720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247302 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -148.936 Base-Backbone interact. energy: -1.112 local terms energy: -162.754946 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -539.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801490 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -147.300 Base-Backbone interact. energy: -1.414 local terms energy: -150.749585 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.970746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.752308 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -129.743 Base-Backbone interact. energy: -1.129 local terms energy: -151.452707 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 4.782 (S_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: 389 Temperature: 1.350000 Total energy: -494.582846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.582846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402513 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -134.115 Base-Backbone interact. energy: 0.591 local terms energy: -144.847090 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -661.948267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.948267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.504625 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.662 local terms energy: -179.727333 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745566 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -178.105 Base-Backbone interact. energy: -1.086 local terms energy: -167.719394 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -614.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.176628 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -182.719 Base-Backbone interact. energy: 1.026 local terms energy: -171.370733 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -597.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532147 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -164.740 Base-Backbone interact. energy: -1.880 local terms energy: -166.422669 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -566.336995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373261 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -149.475 Base-Backbone interact. energy: 0.427 local terms energy: -162.396207 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.775368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317966 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -152.959 Base-Backbone interact. energy: 0.044 local terms energy: -168.753677 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -545.770973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724995 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.186 local terms energy: -160.649827 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -534.786905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727803 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -141.180 Base-Backbone interact. energy: -2.440 local terms energy: -153.389984 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -518.047973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.047973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357145 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -147.791 Base-Backbone interact. energy: 2.473 local terms energy: -149.499259 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -509.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495709 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -143.123 Base-Backbone interact. energy: 0.398 local terms energy: -142.377967 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -661.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.045543 (E_RNA) where: Base-Base interactions energy: -468.000 where: short stacking energy: -186.146 Base-Backbone interact. energy: -1.384 local terms energy: -192.662133 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -615.574151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.574151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.743331 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.648 local terms energy: -178.998825 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 2.169 (S_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: 391 Temperature: 1.000000 Total energy: -597.900682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279991 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -171.068 Base-Backbone interact. energy: 1.601 local terms energy: -178.754748 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -593.615058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489481 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -169.674 Base-Backbone interact. energy: -1.606 local terms energy: -160.858653 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -546.996483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.996483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163428 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.588 local terms energy: -172.856819 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 3.167 (S_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: 391 Temperature: 1.150000 Total energy: -569.867039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787454 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -145.822 Base-Backbone interact. energy: 0.083 local terms energy: -163.381271 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -544.733801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457907 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -158.795 Base-Backbone interact. energy: -1.554 local terms energy: -137.146202 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -511.543975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451821 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.257 local terms energy: -158.046225 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -527.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726789 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.440 local terms energy: -135.468242 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -527.837456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111214 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.396 local terms energy: -140.500812 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -646.970774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.970774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.459783 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -180.815 Base-Backbone interact. energy: -1.224 local terms energy: -206.231010 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -629.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291458 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -176.342 Base-Backbone interact. energy: -1.184 local terms energy: -182.937374 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911791 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -156.461 Base-Backbone interact. energy: -2.866 local terms energy: -180.298873 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -569.396823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575977 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -156.108 Base-Backbone interact. energy: -1.462 local terms energy: -166.060668 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.179 (S_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: 392 Temperature: 1.100000 Total energy: -574.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756701 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -168.992 Base-Backbone interact. energy: 0.250 local terms energy: -168.009343 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -552.943669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859210 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.522 local terms energy: -167.559357 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -534.510502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289005 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -156.446 Base-Backbone interact. energy: 1.785 local terms energy: -166.777617 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -527.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300502 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.925 local terms energy: -137.177299 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -513.189904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719363 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -136.988 Base-Backbone interact. energy: -1.273 local terms energy: -139.977442 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -514.594331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149143 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -141.604 Base-Backbone interact. energy: 0.496 local terms energy: -142.465751 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -650.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.089677 (E_RNA) where: Base-Base interactions energy: -460.908 where: short stacking energy: -185.025 Base-Backbone interact. energy: 0.320 local terms energy: -191.501869 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -624.131942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.131942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.254953 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -166.279 Base-Backbone interact. energy: -1.825 local terms energy: -169.087014 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -604.208815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895117 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.414 local terms energy: -196.094284 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.286799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864958 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.828 local terms energy: -170.845594 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -555.403600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008738 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -148.838 Base-Backbone interact. energy: -2.170 local terms energy: -152.599978 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -553.743301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274349 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.977 local terms energy: -154.632000 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -525.506486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169121 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.440 local terms energy: -154.793213 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -526.732955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494758 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.745 local terms energy: -163.703100 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -520.781245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973169 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -142.011 Base-Backbone interact. energy: 2.752 local terms energy: -141.168879 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -444.058708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.058708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.891472 (E_RNA) where: Base-Base interactions energy: -317.541 where: short stacking energy: -116.641 Base-Backbone interact. energy: 1.855 local terms energy: -135.205407 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -658.835742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.835742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.170545 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -187.956 Base-Backbone interact. energy: -2.710 local terms energy: -191.689367 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -640.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.453569 (E_RNA) where: Base-Base interactions energy: -462.809 where: short stacking energy: -178.310 Base-Backbone interact. energy: 0.892 local terms energy: -179.536967 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -600.473456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824781 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -169.928 Base-Backbone interact. energy: -1.608 local terms energy: -181.201053 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -585.159955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.159955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123094 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.814 local terms energy: -173.270888 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -554.865169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582223 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -152.216 Base-Backbone interact. energy: -1.058 local terms energy: -164.952275 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -544.569827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825137 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.011 local terms energy: -153.855552 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -551.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579343 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -153.369 Base-Backbone interact. energy: -1.764 local terms energy: -151.714229 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -495.005659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385962 (E_RNA) where: Base-Base interactions energy: -345.214 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.793 local terms energy: -150.378746 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 1.380 (S_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: 394 Temperature: 1.300000 Total energy: -516.102857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015712 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -142.649 Base-Backbone interact. energy: -1.361 local terms energy: -139.506848 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. 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: -478.148484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330608 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.188 local terms energy: -131.218548 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -662.610998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.610998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.313983 (E_RNA) where: Base-Base interactions energy: -468.008 where: short stacking energy: -194.103 Base-Backbone interact. energy: -1.956 local terms energy: -193.349760 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -653.707712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.852049 (E_RNA) where: Base-Base interactions energy: -473.158 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.006 local terms energy: -180.687501 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -625.861644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.861644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.921275 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -165.206 Base-Backbone interact. energy: -2.619 local terms energy: -179.545367 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -549.162370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.419336 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -154.762 Base-Backbone interact. energy: 0.521 local terms energy: -158.717222 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -576.834370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500398 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -162.226 Base-Backbone interact. energy: 0.190 local terms energy: -171.158379 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -565.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023437 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -153.123 Base-Backbone interact. energy: -2.971 local terms energy: -176.522882 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 2.078 (S_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: 395 Temperature: 1.200000 Total energy: -530.518133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127987 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.835 local terms energy: -142.966742 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 2.610 (S_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: 395 Temperature: 1.250000 Total energy: -517.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535304 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -138.886 Base-Backbone interact. energy: 0.688 local terms energy: -142.682196 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -497.235340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.235340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652251 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -144.107 Base-Backbone interact. energy: -1.242 local terms energy: -139.586270 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. 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: -501.993847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.993847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.239838 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -143.922 Base-Backbone interact. energy: 1.308 local terms energy: -135.638601 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -651.172348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.172348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.055447 (E_RNA) where: Base-Base interactions energy: -460.270 where: short stacking energy: -194.014 Base-Backbone interact. energy: -1.611 local terms energy: -190.175038 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -657.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808975 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -178.572 Base-Backbone interact. energy: -1.924 local terms energy: -187.071428 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -624.349044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.697203 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -178.190 Base-Backbone interact. energy: -1.748 local terms energy: -177.814080 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -567.513317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803327 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -149.925 Base-Backbone interact. energy: 2.431 local terms energy: -174.790936 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -563.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485318 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.532 local terms energy: -153.805215 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.919907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968222 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -153.891 Base-Backbone interact. energy: 1.732 local terms energy: -171.502038 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -541.341117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625566 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -148.961 Base-Backbone interact. energy: -1.157 local terms energy: -148.865134 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -547.640985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.640985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217531 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.878 local terms energy: -156.234284 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 2.577 (S_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: 396 Temperature: 1.300000 Total energy: -512.020820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913960 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.982 local terms energy: -142.319915 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -497.170088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874651 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -135.953 Base-Backbone interact. energy: -1.633 local terms energy: -137.794853 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -644.162489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.162489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685686 (E_RNA) where: Base-Base interactions energy: -461.243 where: short stacking energy: -178.839 Base-Backbone interact. energy: -1.645 local terms energy: -181.797805 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -651.028046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.028046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.881772 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -177.610 Base-Backbone interact. energy: -2.099 local terms energy: -184.854993 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -616.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637540 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -162.243 Base-Backbone interact. energy: -1.918 local terms energy: -174.299555 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328481 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -153.486 Base-Backbone interact. energy: 1.757 local terms energy: -175.730712 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -560.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687968 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -164.284 Base-Backbone interact. energy: 0.725 local terms energy: -162.025617 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -578.076191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620528 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.157 local terms energy: -168.470399 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -534.509305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.509305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465830 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -145.369 Base-Backbone interact. energy: -2.164 local terms energy: -153.137700 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -512.542946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.360919 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.199 local terms energy: -153.244255 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 3.818 (S_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: 397 Temperature: 1.300000 Total energy: -492.131020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.131020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.696856 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.251 local terms energy: -125.035182 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -480.318015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.122870 (E_RNA) where: Base-Base interactions energy: -342.769 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.803 local terms energy: -139.550196 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -665.914582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.914582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.028596 (E_RNA) where: Base-Base interactions energy: -481.455 where: short stacking energy: -181.736 Base-Backbone interact. energy: 0.318 local terms energy: -184.891550 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -647.073769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.073769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.994476 (E_RNA) where: Base-Base interactions energy: -458.808 where: short stacking energy: -189.359 Base-Backbone interact. energy: -2.085 local terms energy: -187.102021 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -609.888323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801817 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -167.745 Base-Backbone interact. energy: -1.023 local terms energy: -175.119305 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -586.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321634 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.524 local terms energy: -159.883084 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.726242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.726242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879064 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -158.861 Base-Backbone interact. energy: 1.860 local terms energy: -176.421150 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -545.494593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407750 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.888 local terms energy: -148.508610 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -535.922880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273415 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.935 local terms energy: -148.153729 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -532.124327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545783 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.291 local terms energy: -147.901901 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -523.455627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218666 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -147.962 Base-Backbone interact. energy: 2.058 local terms energy: -157.981257 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -470.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.994157 (E_RNA) where: Base-Base interactions energy: -339.412 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.226 local terms energy: -136.356323 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -670.471668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.471668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.064388 (E_RNA) where: Base-Base interactions energy: -486.994 where: short stacking energy: -181.770 Base-Backbone interact. energy: -0.054 local terms energy: -184.016430 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -645.320784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.320784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.642333 (E_RNA) where: Base-Base interactions energy: -458.751 where: short stacking energy: -189.347 Base-Backbone interact. energy: -1.802 local terms energy: -185.088840 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -602.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098599 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -169.493 Base-Backbone interact. energy: -1.154 local terms energy: -164.173760 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.209593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424186 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -143.906 Base-Backbone interact. energy: -1.002 local terms energy: -167.928055 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 4.215 (S_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: 399 Temperature: 1.100000 Total energy: -561.182820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114540 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.980 local terms energy: -162.901138 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -543.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501511 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -161.691 Base-Backbone interact. energy: 0.109 local terms energy: -165.088058 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -510.249772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431694 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.691 local terms energy: -152.925691 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -538.049094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.607420 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -155.418 Base-Backbone interact. energy: -1.193 local terms energy: -154.599870 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -525.258749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.258749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847356 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -139.757 Base-Backbone interact. energy: 2.005 local terms energy: -152.150590 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -472.747257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166930 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.657 local terms energy: -120.461455 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -658.555058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720549 (E_RNA) where: Base-Base interactions energy: -482.368 where: short stacking energy: -181.151 Base-Backbone interact. energy: -1.274 local terms energy: -175.078567 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -648.619876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.619876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.192714 (E_RNA) where: Base-Base interactions energy: -462.956 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.223 local terms energy: -186.014229 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -618.483525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.483525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.930371 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -178.461 Base-Backbone interact. energy: -0.327 local terms energy: -178.370828 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -595.175434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892975 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -157.463 Base-Backbone interact. energy: -1.858 local terms energy: -175.190651 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -601.411564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767472 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -161.511 Base-Backbone interact. energy: 1.961 local terms energy: -170.247745 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -551.627296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446600 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.164 local terms energy: -165.277248 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -533.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292208 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.727 local terms energy: -149.401098 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. 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: -516.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032545 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -134.660 Base-Backbone interact. energy: -1.072 local terms energy: -146.917869 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 4.974 (S_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: 400 Temperature: 1.300000 Total energy: -508.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524645 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.711 local terms energy: -159.691111 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.914 (S_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: 400 Temperature: 1.350000 Total energy: -484.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768882 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -140.728 Base-Backbone interact. energy: 1.364 local terms energy: -144.250767 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -643.802988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.802988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.081226 (E_RNA) where: Base-Base interactions energy: -461.431 where: short stacking energy: -172.609 Base-Backbone interact. energy: -1.442 local terms energy: -181.208274 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -640.733329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.733329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.342933 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -180.800 Base-Backbone interact. energy: 0.569 local terms energy: -188.964474 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -608.095429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500207 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -170.088 Base-Backbone interact. energy: -1.173 local terms energy: -169.271176 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -590.522275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870703 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -174.051 Base-Backbone interact. energy: 0.474 local terms energy: -156.169444 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -573.278281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227196 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -155.315 Base-Backbone interact. energy: 0.072 local terms energy: -167.120475 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -556.122766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239616 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -156.770 Base-Backbone interact. energy: 0.335 local terms energy: -163.388946 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -550.368770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887871 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.421 local terms energy: -162.634463 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -513.473101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506259 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.616 local terms energy: -158.315814 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 4.033 (S_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: 401 Temperature: 1.300000 Total energy: -500.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838515 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.427 local terms energy: -139.766231 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.337 (S_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: 401 Temperature: 1.350000 Total energy: -486.819736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.819736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409369 (E_RNA) where: Base-Base interactions energy: -355.367 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.637 local terms energy: -132.405590 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -653.210416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.210416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.759740 (E_RNA) where: Base-Base interactions energy: -474.739 where: short stacking energy: -183.675 Base-Backbone interact. energy: 7.752 local terms energy: -186.772427 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -647.572510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.572510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.356021 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -181.816 Base-Backbone interact. energy: -1.102 local terms energy: -188.070640 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.032855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372962 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -157.480 Base-Backbone interact. energy: -1.684 local terms energy: -168.698306 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.976834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925967 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -173.162 Base-Backbone interact. energy: -2.190 local terms energy: -167.229560 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 3.949 (S_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: 402 Temperature: 1.100000 Total energy: -580.548910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279971 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -167.436 Base-Backbone interact. energy: 1.793 local terms energy: -171.746770 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -567.781678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778462 (E_RNA) where: Base-Base interactions energy: -389.473 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.452 local terms energy: -179.853647 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -535.242214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728165 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.457 local terms energy: -156.240125 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -516.891155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150977 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.609 local terms energy: -143.844901 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.962374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302684 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -158.499 Base-Backbone interact. energy: -1.483 local terms energy: -156.043371 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -483.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160530 (E_RNA) where: Base-Base interactions energy: -332.286 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.411 local terms energy: -152.463039 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -661.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.203811 (E_RNA) where: Base-Base interactions energy: -486.514 where: short stacking energy: -184.192 Base-Backbone interact. energy: -2.791 local terms energy: -171.899678 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -654.331105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.331105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855954 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -189.912 Base-Backbone interact. energy: -1.420 local terms energy: -191.427859 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -607.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683028 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -178.814 Base-Backbone interact. energy: -1.142 local terms energy: -188.119909 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.633400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679551 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.567 local terms energy: -161.758658 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -558.344022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410860 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.876 local terms energy: -163.918138 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -564.262779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755651 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -156.785 Base-Backbone interact. energy: 5.391 local terms energy: -160.678443 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -536.380512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338308 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -146.464 Base-Backbone interact. energy: -1.290 local terms energy: -145.809002 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -534.640081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330407 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.549 local terms energy: -151.981120 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -496.105844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.105844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332392 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.560 local terms energy: -147.538022 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -488.194218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.529537 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.920 local terms energy: -142.905971 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -655.992707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.992707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.719163 (E_RNA) where: Base-Base interactions energy: -470.792 where: short stacking energy: -185.994 Base-Backbone interact. energy: -1.151 local terms energy: -184.775805 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -641.648740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.648740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.664335 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -181.116 Base-Backbone interact. energy: -1.943 local terms energy: -194.388666 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -612.092382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556400 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -165.216 Base-Backbone interact. energy: -2.396 local terms energy: -170.123149 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793063 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.899 local terms energy: -167.402226 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -584.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288707 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.890 local terms energy: -171.787623 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -552.849697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785328 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.894 local terms energy: -168.971016 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 4.936 (S_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: 404 Temperature: 1.200000 Total energy: -524.609715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783518 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.365 local terms energy: -139.848341 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 6.174 (S_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: 404 Temperature: 1.250000 Total energy: -524.073183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.073183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553682 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.897 local terms energy: -159.580580 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -505.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639743 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.380 local terms energy: -138.776030 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -447.360982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.360982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212103 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -108.934 Base-Backbone interact. energy: 0.803 local terms energy: -132.085404 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -650.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.996789 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -173.561 Base-Backbone interact. energy: 2.205 local terms energy: -195.538375 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -644.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908652 (E_RNA) where: Base-Base interactions energy: -466.532 where: short stacking energy: -179.505 Base-Backbone interact. energy: -1.958 local terms energy: -177.418658 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.526450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001120 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.595 local terms energy: -174.927074 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -602.802984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305409 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -177.453 Base-Backbone interact. energy: 0.890 local terms energy: -171.308288 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -575.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578480 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -160.462 Base-Backbone interact. energy: 0.367 local terms energy: -166.705362 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.340881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429131 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -146.791 Base-Backbone interact. energy: -1.956 local terms energy: -166.306338 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -536.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406981 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.342 local terms energy: -148.319933 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -505.821232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298970 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.887 local terms energy: -150.770776 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 3.478 (S_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: 405 Temperature: 1.300000 Total energy: -509.338760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871827 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.437 local terms energy: -145.644272 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -456.993574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.993574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520749 (E_RNA) where: Base-Base interactions energy: -330.207 where: short stacking energy: -130.460 Base-Backbone interact. energy: -1.462 local terms energy: -131.851777 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -649.059085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.059085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.887031 (E_RNA) where: Base-Base interactions energy: -463.084 where: short stacking energy: -195.132 Base-Backbone interact. energy: -1.214 local terms energy: -187.589165 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -636.978877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.978877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.339766 (E_RNA) where: Base-Base interactions energy: -469.485 where: short stacking energy: -185.742 Base-Backbone interact. energy: 4.798 local terms energy: -173.652842 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -617.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.148996 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -166.189 Base-Backbone interact. energy: -2.455 local terms energy: -175.597145 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -611.660953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964008 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -166.430 Base-Backbone interact. energy: 1.082 local terms energy: -175.557932 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -542.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.030240 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -155.173 Base-Backbone interact. energy: 2.191 local terms energy: -157.276922 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 2.091 (S_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: -544.647103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.647103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264646 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.750 local terms energy: -144.799977 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -547.575800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671566 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -149.691 Base-Backbone interact. energy: 0.173 local terms energy: -170.199966 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -517.090626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969832 (E_RNA) where: Base-Base interactions energy: -368.766 where: short stacking energy: -142.544 Base-Backbone interact. energy: 1.035 local terms energy: -151.238404 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -470.478737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.478737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316741 (E_RNA) where: Base-Base interactions energy: -328.251 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.232 local terms energy: -146.833582 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -506.019051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.773450 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.874 local terms energy: -152.035204 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -655.257960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.257960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.065036 (E_RNA) where: Base-Base interactions energy: -456.176 where: short stacking energy: -179.981 Base-Backbone interact. energy: -1.740 local terms energy: -199.148935 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -647.437261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.437261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.918578 (E_RNA) where: Base-Base interactions energy: -468.306 where: short stacking energy: -184.097 Base-Backbone interact. energy: 3.772 local terms energy: -183.384840 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -610.619431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030563 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -175.767 Base-Backbone interact. energy: 4.623 local terms energy: -188.440899 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -587.109293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738438 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -167.692 Base-Backbone interact. energy: -1.260 local terms energy: -164.756370 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -544.573344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191287 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.596 local terms energy: -141.644809 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -558.466836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627803 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.529 local terms energy: -170.832085 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -520.034431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632209 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.683 local terms energy: -148.533555 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -493.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714940 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.902 local terms energy: -146.578020 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -492.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131412 (E_RNA) where: Base-Base interactions energy: -349.434 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.988 local terms energy: -147.684927 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 3.430 (S_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: 407 Temperature: 1.350000 Total energy: -490.479968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603681 (E_RNA) where: Base-Base interactions energy: -348.521 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.954 local terms energy: -148.128310 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -653.380768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.743633 (E_RNA) where: Base-Base interactions energy: -461.554 where: short stacking energy: -187.469 Base-Backbone interact. energy: -1.356 local terms energy: -190.833330 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -641.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.158622 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -179.531 Base-Backbone interact. energy: 6.233 local terms energy: -183.301114 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. 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: -604.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203234 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -170.028 Base-Backbone interact. energy: 0.666 local terms energy: -178.879927 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -593.269712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032350 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -164.536 Base-Backbone interact. energy: -1.504 local terms energy: -167.480775 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -553.043684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657667 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.321 local terms energy: -156.676746 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -539.355751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791833 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -146.833 Base-Backbone interact. energy: -1.448 local terms energy: -158.419938 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -537.046931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387609 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.670 local terms energy: -152.674714 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -528.711980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.654343 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -142.447 Base-Backbone interact. energy: 1.440 local terms energy: -144.108792 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 4.942 (S_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: 408 Temperature: 1.300000 Total energy: -484.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.778335 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -140.190 Base-Backbone interact. energy: 0.384 local terms energy: -136.634287 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -461.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.437914 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.553 local terms energy: -136.635450 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -662.957157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.957157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.259940 (E_RNA) where: Base-Base interactions energy: -472.454 where: short stacking energy: -189.648 Base-Backbone interact. energy: -1.750 local terms energy: -189.056025 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -656.181654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.181654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.651092 (E_RNA) where: Base-Base interactions energy: -466.612 where: short stacking energy: -174.333 Base-Backbone interact. energy: 1.151 local terms energy: -191.189878 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -617.913834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.913834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364822 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -162.608 Base-Backbone interact. energy: -1.371 local terms energy: -174.580883 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.085042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246493 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.487 local terms energy: -166.053012 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -573.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728812 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.749 local terms energy: -175.624298 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -554.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606899 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.994 local terms energy: -154.373727 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -529.200618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.200618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.794040 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.670 local terms energy: -145.665325 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -537.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150029 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -143.382 Base-Backbone interact. energy: 0.006 local terms energy: -167.157925 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -476.238619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.669843 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -131.781 Base-Backbone interact. energy: -1.135 local terms energy: -139.959532 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 5.431 (S_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: 409 Temperature: 1.350000 Total energy: -490.834181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189383 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -137.311 Base-Backbone interact. energy: 1.391 local terms energy: -150.498555 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -662.905218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.905218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.071208 (E_RNA) where: Base-Base interactions energy: -463.967 where: short stacking energy: -188.349 Base-Backbone interact. energy: -1.633 local terms energy: -197.471431 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -646.316884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.316884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.232498 (E_RNA) where: Base-Base interactions energy: -463.386 where: short stacking energy: -180.783 Base-Backbone interact. energy: -0.844 local terms energy: -183.002355 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -598.781958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961802 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.696 local terms energy: -167.673477 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -578.427086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235510 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -161.326 Base-Backbone interact. energy: -1.094 local terms energy: -180.642178 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -566.410824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847699 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -145.401 Base-Backbone interact. energy: -1.064 local terms energy: -174.877442 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 6.437 (S_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: 410 Temperature: 1.150000 Total energy: -548.437381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847374 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.026 local terms energy: -159.309079 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -518.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324382 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.689 local terms energy: -163.819700 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -513.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.444031 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -145.355 Base-Backbone interact. energy: -1.372 local terms energy: -160.077731 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -481.361934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479067 (E_RNA) where: Base-Base interactions energy: -348.868 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.617 local terms energy: -135.994109 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -469.800745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.800745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873180 (E_RNA) where: Base-Base interactions energy: -319.225 where: short stacking energy: -123.527 Base-Backbone interact. energy: 1.514 local terms energy: -156.162331 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -657.899951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.899951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.929648 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -183.010 Base-Backbone interact. energy: -1.669 local terms energy: -208.752822 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -653.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913484 (E_RNA) where: Base-Base interactions energy: -481.978 where: short stacking energy: -180.712 Base-Backbone interact. energy: 5.359 local terms energy: -177.295081 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -589.315983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482902 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -161.520 Base-Backbone interact. energy: -1.381 local terms energy: -172.304018 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.025896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886179 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -162.329 Base-Backbone interact. energy: 1.755 local terms energy: -174.675218 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 1.860 (S_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: 411 Temperature: 1.100000 Total energy: -553.132919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976888 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.089 local terms energy: -156.969594 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.735596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446404 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.633 local terms energy: -155.557895 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -515.701777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.701777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818024 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.488 local terms energy: -140.075994 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594882 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -137.725 Base-Backbone interact. energy: -1.225 local terms energy: -151.245934 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -501.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236741 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -150.497 Base-Backbone interact. energy: -1.044 local terms energy: -138.128422 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 3.553 (S_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: 411 Temperature: 1.350000 Total energy: -458.741682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.741682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.867967 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -123.191 Base-Backbone interact. energy: 1.052 local terms energy: -132.548113 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -658.286760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.286760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.594379 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -188.245 Base-Backbone interact. energy: 0.055 local terms energy: -179.705454 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -644.567332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.567332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468556 (E_RNA) where: Base-Base interactions energy: -446.792 where: short stacking energy: -176.265 Base-Backbone interact. energy: 0.721 local terms energy: -199.397254 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.517228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136637 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.875 local terms energy: -180.011190 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -561.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839183 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.400 local terms energy: -164.082047 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 1.594 (S_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: 412 Temperature: 1.100000 Total energy: -556.714606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180985 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -159.982 Base-Backbone interact. energy: -1.964 local terms energy: -169.855089 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.404181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014893 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -161.273 Base-Backbone interact. energy: 1.600 local terms energy: -154.863618 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -540.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402766 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -138.723 Base-Backbone interact. energy: -1.025 local terms energy: -170.066186 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -496.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696955 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -147.530 Base-Backbone interact. energy: 0.468 local terms energy: -137.697102 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -450.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638014 (E_RNA) where: Base-Base interactions energy: -315.948 where: short stacking energy: -117.969 Base-Backbone interact. energy: 1.641 local terms energy: -152.331159 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 15.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -494.680511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.680511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.713194 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.464 local terms energy: -148.418910 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -657.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.553399 (E_RNA) where: Base-Base interactions energy: -470.332 where: short stacking energy: -186.829 Base-Backbone interact. energy: -1.843 local terms energy: -186.378668 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -658.729270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.729270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.047819 (E_RNA) where: Base-Base interactions energy: -465.893 where: short stacking energy: -185.551 Base-Backbone interact. energy: -2.588 local terms energy: -190.566782 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -604.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229793 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.597 local terms energy: -183.829470 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -567.266938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018315 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.792 local terms energy: -161.813717 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -545.321622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642602 (E_RNA) where: Base-Base interactions energy: -380.725 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.946 local terms energy: -164.971188 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -563.822567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776041 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -159.809 Base-Backbone interact. energy: -1.143 local terms energy: -161.578457 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 4.953 (S_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: 413 Temperature: 1.200000 Total energy: -552.020971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836773 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -146.763 Base-Backbone interact. energy: -1.698 local terms energy: -146.491043 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -508.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240767 (E_RNA) where: Base-Base interactions energy: -366.449 where: short stacking energy: -145.554 Base-Backbone interact. energy: -2.388 local terms energy: -141.403524 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 1.423 (S_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: 413 Temperature: 1.300000 Total energy: -470.789500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.789500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904298 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -124.609 Base-Backbone interact. energy: -1.102 local terms energy: -134.953825 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -470.390275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.390275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891476 (E_RNA) where: Base-Base interactions energy: -350.943 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.206 local terms energy: -127.742376 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -655.281410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.281410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.712582 (E_RNA) where: Base-Base interactions energy: -460.320 where: short stacking energy: -172.708 Base-Backbone interact. energy: -1.942 local terms energy: -193.450642 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -652.119716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.119716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.141818 (E_RNA) where: Base-Base interactions energy: -467.848 where: short stacking energy: -184.794 Base-Backbone interact. energy: -1.762 local terms energy: -183.531096 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -613.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569245 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -166.211 Base-Backbone interact. energy: 3.030 local terms energy: -172.240400 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -586.123085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003039 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -167.123 Base-Backbone interact. energy: 3.705 local terms energy: -171.008801 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 2.880 (S_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: 414 Temperature: 1.100000 Total energy: -568.050593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006149 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.488 local terms energy: -173.064103 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -543.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498217 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -144.972 Base-Backbone interact. energy: -1.435 local terms energy: -154.829388 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.662 (S_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: 414 Temperature: 1.200000 Total energy: -555.599022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608333 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -154.304 Base-Backbone interact. energy: 2.960 local terms energy: -150.818447 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -495.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.409713 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -143.742 Base-Backbone interact. energy: 1.376 local terms energy: -144.467290 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -513.155601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.155601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764811 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -135.871 Base-Backbone interact. energy: -1.712 local terms energy: -140.492231 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 4.609 (S_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: 414 Temperature: 1.350000 Total energy: -463.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268368 (E_RNA) where: Base-Base interactions energy: -327.439 where: short stacking energy: -134.481 Base-Backbone interact. energy: 2.692 local terms energy: -142.522177 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -660.715817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.715817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273385 (E_RNA) where: Base-Base interactions energy: -471.523 where: short stacking energy: -198.092 Base-Backbone interact. energy: -1.411 local terms energy: -188.339149 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -628.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.339491 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.496 local terms energy: -178.204770 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -633.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.933003 (E_RNA) where: Base-Base interactions energy: -468.224 where: short stacking energy: -174.846 Base-Backbone interact. energy: -1.023 local terms energy: -164.685719 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -597.312003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019238 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -154.712 Base-Backbone interact. energy: 1.628 local terms energy: -175.616833 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -566.940998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719652 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -163.857 Base-Backbone interact. energy: -1.498 local terms energy: -158.773810 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 3.779 (S_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: 415 Temperature: 1.150000 Total energy: -578.320449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912117 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -169.063 Base-Backbone interact. energy: -1.278 local terms energy: -159.317076 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -538.236114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345505 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.829 local terms energy: -155.498952 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.653017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451414 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -158.554 Base-Backbone interact. energy: 3.690 local terms energy: -149.485623 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -502.429247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618240 (E_RNA) where: Base-Base interactions energy: -363.608 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.793 local terms energy: -141.217365 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 4.189 (S_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: 415 Temperature: 1.350000 Total energy: -510.732259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.732259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980751 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.461 local terms energy: -147.752500 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -650.558317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.170663 (E_RNA) where: Base-Base interactions energy: -456.090 where: short stacking energy: -182.339 Base-Backbone interact. energy: -2.101 local terms energy: -192.980551 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -632.787788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.787788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979057 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -165.647 Base-Backbone interact. energy: -1.090 local terms energy: -185.350784 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -607.473823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.473823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516501 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.701 local terms energy: -178.227882 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -626.946781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.946781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474643 (E_RNA) where: Base-Base interactions energy: -464.373 where: short stacking energy: -173.706 Base-Backbone interact. energy: 0.284 local terms energy: -163.385152 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -584.558652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921012 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -148.969 Base-Backbone interact. energy: -1.014 local terms energy: -160.819886 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -560.735614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650482 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.947 local terms energy: -153.457870 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -523.166749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520056 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -144.643 Base-Backbone interact. energy: -1.517 local terms energy: -144.434057 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -527.670055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.670055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122306 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.381 local terms energy: -164.599057 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -504.816041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961075 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -145.570 Base-Backbone interact. energy: 0.768 local terms energy: -141.461585 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -488.043417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.098508 (E_RNA) where: Base-Base interactions energy: -345.903 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.571 local terms energy: -145.624948 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -659.537089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.337432 (E_RNA) where: Base-Base interactions energy: -465.359 where: short stacking energy: -172.424 Base-Backbone interact. energy: -2.985 local terms energy: -191.993394 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -607.927233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815558 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.811 local terms energy: -180.294053 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -597.342937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492879 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.314 local terms energy: -164.122101 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -628.867929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.867929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.479047 (E_RNA) where: Base-Base interactions energy: -459.486 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.571 local terms energy: -169.422525 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -567.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312835 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.751 local terms energy: -161.148224 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -526.841915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.648103 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.732 local terms energy: -159.743557 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 3.806 (S_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: 417 Temperature: 1.200000 Total energy: -569.588710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145451 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -155.751 Base-Backbone interact. energy: -1.115 local terms energy: -160.805167 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. 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: -545.189280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583729 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.232 local terms energy: -163.817524 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -487.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.467016 (E_RNA) where: Base-Base interactions energy: -350.712 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.025 local terms energy: -138.730400 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -489.053197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709876 (E_RNA) where: Base-Base interactions energy: -345.022 where: short stacking energy: -130.672 Base-Backbone interact. energy: 0.599 local terms energy: -150.287224 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -657.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.042831 (E_RNA) where: Base-Base interactions energy: -480.198 where: short stacking energy: -175.067 Base-Backbone interact. energy: -2.511 local terms energy: -175.333786 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -613.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804673 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -158.778 Base-Backbone interact. energy: -1.736 local terms energy: -174.249387 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -616.387528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.614362 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.865 local terms energy: -173.570396 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -602.711464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251552 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -172.197 Base-Backbone interact. energy: 0.122 local terms energy: -179.608854 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346489 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -171.236 Base-Backbone interact. energy: -1.308 local terms energy: -157.979272 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -561.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744350 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.379 local terms energy: -152.881998 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -568.123890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986026 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -157.166 Base-Backbone interact. energy: -1.402 local terms energy: -163.593157 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -522.670855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.670855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299812 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.321 local terms energy: -156.917311 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -506.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.062713 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.805 local terms energy: -159.147430 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 1.961 (S_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: 418 Temperature: 1.350000 Total energy: -485.584660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217219 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -135.633 Base-Backbone interact. energy: -1.168 local terms energy: -138.121855 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -650.247555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.247555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889924 (E_RNA) where: Base-Base interactions energy: -470.683 where: short stacking energy: -178.955 Base-Backbone interact. energy: -2.786 local terms energy: -177.420735 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -622.535327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.535327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.377598 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -168.626 Base-Backbone interact. energy: -1.334 local terms energy: -180.315422 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -638.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.287291 (E_RNA) where: Base-Base interactions energy: -459.556 where: short stacking energy: -170.464 Base-Backbone interact. energy: -2.107 local terms energy: -176.624292 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -607.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340649 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.686 local terms energy: -180.136070 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.154607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472154 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -150.785 Base-Backbone interact. energy: 0.687 local terms energy: -160.805670 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -563.314671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594960 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.851 local terms energy: -155.160499 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -533.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.811214 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -146.535 Base-Backbone interact. energy: -1.887 local terms energy: -129.157119 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -510.540760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.540760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895031 (E_RNA) where: Base-Base interactions energy: -368.929 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.919 local terms energy: -143.046903 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 2.354 (S_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: 419 Temperature: 1.300000 Total energy: -504.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608193 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -136.861 Base-Backbone interact. energy: 1.705 local terms energy: -144.387202 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -493.639731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.639731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.667532 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -132.397 Base-Backbone interact. energy: 1.202 local terms energy: -146.584930 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -634.807367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.785925 (E_RNA) where: Base-Base interactions energy: -452.390 where: short stacking energy: -173.740 Base-Backbone interact. energy: -1.280 local terms energy: -183.115383 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -627.526750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.526750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.960808 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -173.529 Base-Backbone interact. energy: -1.589 local terms energy: -190.947466 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -637.156830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.156830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.025298 (E_RNA) where: Base-Base interactions energy: -466.763 where: short stacking energy: -175.686 Base-Backbone interact. energy: 4.153 local terms energy: -175.415269 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -605.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875474 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.094 local terms energy: -179.454333 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 1.194 (S_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: 420 Temperature: 1.100000 Total energy: -564.481856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295952 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -162.611 Base-Backbone interact. energy: 0.281 local terms energy: -167.520641 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -552.185702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136813 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -144.829 Base-Backbone interact. energy: 0.217 local terms energy: -165.951911 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -542.638680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714681 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -152.123 Base-Backbone interact. energy: -1.568 local terms energy: -150.013128 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -526.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347767 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -152.342 Base-Backbone interact. energy: 2.956 local terms energy: -158.218349 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 1.998 (S_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: 420 Temperature: 1.300000 Total energy: -512.636702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.636702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627055 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -139.079 Base-Backbone interact. energy: -1.086 local terms energy: -148.743289 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 4.990 (S_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: 420 Temperature: 1.350000 Total energy: -478.942350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670127 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -135.941 Base-Backbone interact. energy: 4.227 local terms energy: -139.642916 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -650.628310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.628310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.939615 (E_RNA) where: Base-Base interactions energy: -463.664 where: short stacking energy: -175.090 Base-Backbone interact. energy: -2.916 local terms energy: -184.359539 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -642.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.987483 (E_RNA) where: Base-Base interactions energy: -474.100 where: short stacking energy: -183.306 Base-Backbone interact. energy: 2.739 local terms energy: -171.626102 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -611.620997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.551712 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.351 local terms energy: -181.739319 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -597.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642314 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -175.430 Base-Backbone interact. energy: 3.087 local terms energy: -164.524169 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558874 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.614 local terms energy: -165.095938 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 2.464 (S_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: 421 Temperature: 1.150000 Total energy: -580.270870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718021 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.425 local terms energy: -167.973928 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -533.183278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517992 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.645 local terms energy: -153.766047 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -522.828236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323324 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.255 local terms energy: -146.013650 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -489.930966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.930966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.259062 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.186 local terms energy: -139.839944 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -486.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007287 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -138.924 Base-Backbone interact. energy: 1.341 local terms energy: -137.851896 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -654.518397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.518397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.284925 (E_RNA) where: Base-Base interactions energy: -477.490 where: short stacking energy: -179.797 Base-Backbone interact. energy: -1.265 local terms energy: -176.529644 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -640.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.995326 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -176.393 Base-Backbone interact. energy: -1.387 local terms energy: -176.621456 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.225833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921635 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.993 local terms energy: -170.180690 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.224676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041557 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.572 local terms energy: -173.099925 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.618405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349437 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.974 local terms energy: -168.689399 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -548.994087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898561 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -157.460 Base-Backbone interact. energy: 0.089 local terms energy: -167.434451 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -541.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383330 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -147.784 Base-Backbone interact. energy: 2.417 local terms energy: -158.569206 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -508.172087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.172087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.895224 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -137.484 Base-Backbone interact. energy: 0.317 local terms energy: -155.633757 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -514.379604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995127 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -132.270 Base-Backbone interact. energy: 1.990 local terms energy: -165.235391 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -487.740523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.173652 (E_RNA) where: Base-Base interactions energy: -346.509 where: short stacking energy: -143.096 Base-Backbone interact. energy: -1.154 local terms energy: -141.510343 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -658.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.920286 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -185.269 Base-Backbone interact. energy: -2.585 local terms energy: -187.997184 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -648.151090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.151090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.558660 (E_RNA) where: Base-Base interactions energy: -466.428 where: short stacking energy: -178.123 Base-Backbone interact. energy: -2.155 local terms energy: -179.975610 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -594.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337479 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -166.691 Base-Backbone interact. energy: 0.824 local terms energy: -173.787490 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -614.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789422 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -158.676 Base-Backbone interact. energy: -1.048 local terms energy: -180.416960 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -575.722513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243642 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.069 local terms energy: -159.092634 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -548.384004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098968 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.834 local terms energy: -164.152996 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -540.150418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.150418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164199 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -144.174 Base-Backbone interact. energy: -1.667 local terms energy: -153.794041 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -524.823470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.210140 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -136.761 Base-Backbone interact. energy: 0.636 local terms energy: -158.862469 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -507.777033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316557 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.421 local terms energy: -145.476875 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -502.977039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.344323 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.471 local terms energy: -142.502113 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -657.965771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.965771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.631393 (E_RNA) where: Base-Base interactions energy: -473.387 where: short stacking energy: -181.931 Base-Backbone interact. energy: -2.373 local terms energy: -182.871042 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -636.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.219994 (E_RNA) where: Base-Base interactions energy: -460.175 where: short stacking energy: -185.951 Base-Backbone interact. energy: -1.090 local terms energy: -175.954784 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -603.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681291 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.458 local terms energy: -177.574592 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 2.401 (S_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: 424 Temperature: 1.050000 Total energy: -592.192658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421572 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -165.346 Base-Backbone interact. energy: -1.372 local terms energy: -169.476001 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -556.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010180 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.460 local terms energy: -162.881987 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.500093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474658 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -151.224 Base-Backbone interact. energy: 1.472 local terms energy: -158.132558 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.975 (S_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: 424 Temperature: 1.200000 Total energy: -514.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960086 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.851 local terms energy: -148.809413 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -538.735175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196060 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.371 local terms energy: -156.185515 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -506.448565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.074868 (E_RNA) where: Base-Base interactions energy: -350.823 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.204 local terms energy: -155.048393 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -487.829391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.877149 (E_RNA) where: Base-Base interactions energy: -343.384 where: short stacking energy: -125.860 Base-Backbone interact. energy: -1.153 local terms energy: -144.340677 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. 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: -654.128828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.128828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821369 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -177.746 Base-Backbone interact. energy: 0.141 local terms energy: -184.764068 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -629.652502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.652502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.921843 (E_RNA) where: Base-Base interactions energy: -457.655 where: short stacking energy: -178.589 Base-Backbone interact. energy: -2.449 local terms energy: -169.817597 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -607.923761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431870 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.760 local terms energy: -173.227800 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.984118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588561 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.193 local terms energy: -157.491015 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 5.604 (S_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: 425 Temperature: 1.100000 Total energy: -551.878555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.878555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495222 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -153.098 Base-Backbone interact. energy: 0.332 local terms energy: -175.585785 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -558.846668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170907 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.599 local terms energy: -165.380583 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -544.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694774 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.707 local terms energy: -165.309799 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -519.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721457 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -137.374 Base-Backbone interact. energy: 1.346 local terms energy: -150.193797 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -505.538832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377634 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -144.915 Base-Backbone interact. energy: -1.027 local terms energy: -149.507529 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.839 (S_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: 425 Temperature: 1.350000 Total energy: -484.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.121182 (E_RNA) where: Base-Base interactions energy: -359.113 where: short stacking energy: -137.053 Base-Backbone interact. energy: 2.501 local terms energy: -129.508812 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -639.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.430773 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.019 local terms energy: -192.844498 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -645.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.929157 (E_RNA) where: Base-Base interactions energy: -464.887 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.318 local terms energy: -180.723990 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -612.911628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266183 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.553 local terms energy: -173.993467 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -590.971652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213211 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.804 local terms energy: -162.151249 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -573.602531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034835 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -164.917 Base-Backbone interact. energy: -1.024 local terms energy: -178.221230 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -570.982864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874563 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.514 local terms energy: -162.276793 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -518.344800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049815 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.589 local terms energy: -158.811374 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -523.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794637 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.040 local terms energy: -153.601276 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -493.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963753 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.051 local terms energy: -153.704035 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -495.231007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399047 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -139.381 Base-Backbone interact. energy: -1.086 local terms energy: -133.226952 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -661.443669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.443669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.965725 (E_RNA) where: Base-Base interactions energy: -469.502 where: short stacking energy: -195.008 Base-Backbone interact. energy: -2.318 local terms energy: -190.145349 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -625.805797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.805797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.940365 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -166.973 Base-Backbone interact. energy: 1.062 local terms energy: -183.281212 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -621.194160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604168 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -163.317 Base-Backbone interact. energy: -2.125 local terms energy: -175.380705 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -576.403337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003196 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.522 local terms energy: -169.730599 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -591.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758391 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.758 local terms energy: -176.620575 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 3.888 (S_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: 427 Temperature: 1.150000 Total energy: -573.606343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287858 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -165.513 Base-Backbone interact. energy: 0.712 local terms energy: -173.094658 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 1.682 (S_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: 427 Temperature: 1.200000 Total energy: -514.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858299 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -152.084 Base-Backbone interact. energy: 5.260 local terms energy: -145.502824 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -507.996152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532750 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.380 local terms energy: -151.922110 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -519.584544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.928954 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.267 local terms energy: -145.345259 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -491.039000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179967 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -150.766 Base-Backbone interact. energy: 0.112 local terms energy: -129.783591 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -665.848141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.848141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.172408 (E_RNA) where: Base-Base interactions energy: -465.616 where: short stacking energy: -192.206 Base-Backbone interact. energy: -2.300 local terms energy: -198.255908 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -633.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.004167 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.962 local terms energy: -196.906912 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -611.894778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371160 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -177.775 Base-Backbone interact. energy: -0.663 local terms energy: -184.070569 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -572.165755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877411 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -148.210 Base-Backbone interact. energy: -1.307 local terms energy: -179.728650 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -577.469755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875714 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.260 local terms energy: -164.118596 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -564.230568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944562 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.757 local terms energy: -164.926770 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -521.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071766 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -142.269 Base-Backbone interact. energy: -1.075 local terms energy: -149.669375 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -509.027347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566453 (E_RNA) where: Base-Base interactions energy: -353.650 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.438 local terms energy: -162.478912 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -503.525130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.527340 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.480 local terms energy: -147.994209 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -488.007550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.467378 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -139.295 Base-Backbone interact. energy: -1.637 local terms energy: -126.930402 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -657.188230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.418462 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -181.492 Base-Backbone interact. energy: -2.082 local terms energy: -192.090895 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.298717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483343 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -174.861 Base-Backbone interact. energy: 0.030 local terms energy: -177.384082 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. 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: -598.292229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782080 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -165.380 Base-Backbone interact. energy: -1.886 local terms energy: -175.725297 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -582.610004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543370 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.591 local terms energy: -168.865266 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -549.432387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358290 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -147.984 Base-Backbone interact. energy: -2.863 local terms energy: -159.977087 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -580.721606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305218 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.246 local terms energy: -164.746688 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -512.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461412 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -133.105 Base-Backbone interact. energy: -1.161 local terms energy: -151.737983 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -518.889703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.889703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.988920 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.047 local terms energy: -135.329317 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -499.626478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.325127 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -127.540 Base-Backbone interact. energy: -1.366 local terms energy: -156.682835 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -474.569872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.569872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.212378 (E_RNA) where: Base-Base interactions energy: -342.825 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.314 local terms energy: -134.072930 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -654.733255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.733255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.443984 (E_RNA) where: Base-Base interactions energy: -469.734 where: short stacking energy: -194.520 Base-Backbone interact. energy: -0.282 local terms energy: -185.427574 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -608.602290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806367 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.665 local terms energy: -175.068940 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -597.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001259 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -163.711 Base-Backbone interact. energy: -1.960 local terms energy: -162.584983 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -572.360680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.360680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944719 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -172.068 Base-Backbone interact. energy: 0.525 local terms energy: -165.870612 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -573.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156627 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -143.389 Base-Backbone interact. energy: 0.415 local terms energy: -167.169938 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -544.917363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.917363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283983 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.927 local terms energy: -161.905571 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -535.532694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529543 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -146.421 Base-Backbone interact. energy: -1.049 local terms energy: -150.428772 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -508.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.315845 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -136.602 Base-Backbone interact. energy: -1.072 local terms energy: -138.437982 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -474.659918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270633 (E_RNA) where: Base-Base interactions energy: -350.461 where: short stacking energy: -136.667 Base-Backbone interact. energy: 1.604 local terms energy: -130.413267 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -501.164530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.164530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.093826 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.466 local terms energy: -150.272883 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -662.067206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.067206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.475967 (E_RNA) where: Base-Base interactions energy: -473.664 where: short stacking energy: -186.647 Base-Backbone interact. energy: -2.169 local terms energy: -189.642817 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -618.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.990628 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -169.986 Base-Backbone interact. energy: 0.431 local terms energy: -172.645768 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.637702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024104 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -166.114 Base-Backbone interact. energy: 2.915 local terms energy: -185.640620 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -576.781774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023695 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.927 local terms energy: -187.492662 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -590.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617982 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -167.055 Base-Backbone interact. energy: 1.128 local terms energy: -162.848739 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -550.853905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.340698 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.915 local terms energy: -166.433595 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -545.832042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587196 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.964 local terms energy: -160.586003 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -498.963021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.465830 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -133.286 Base-Backbone interact. energy: -1.678 local terms energy: -137.626682 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -496.133256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646807 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -144.683 Base-Backbone interact. energy: 2.147 local terms energy: -140.170107 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 4.514 (S_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: 431 Temperature: 1.350000 Total energy: -465.827941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.827941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.329964 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.906 local terms energy: -150.310657 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -663.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.384499 (E_RNA) where: Base-Base interactions energy: -487.744 where: short stacking energy: -200.857 Base-Backbone interact. energy: -0.417 local terms energy: -177.223298 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -610.920356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412430 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.843 local terms energy: -192.140729 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665057 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -169.893 Base-Backbone interact. energy: -1.079 local terms energy: -170.577758 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -604.479585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818697 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -170.343 Base-Backbone interact. energy: 4.165 local terms energy: -180.035370 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 1.339 (S_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: -558.925503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021335 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -162.518 Base-Backbone interact. energy: -1.189 local terms energy: -147.826683 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -553.518609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940070 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -142.042 Base-Backbone interact. energy: -1.379 local terms energy: -161.159169 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -550.224795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155114 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -160.648 Base-Backbone interact. energy: -1.373 local terms energy: -155.281496 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -499.591888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.010491 (E_RNA) where: Base-Base interactions energy: -360.470 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.700 local terms energy: -142.240355 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -486.273321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.273321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662864 (E_RNA) where: Base-Base interactions energy: -343.952 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.528 local terms energy: -142.183216 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -481.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915985 (E_RNA) where: Base-Base interactions energy: -354.051 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.713 local terms energy: -129.151504 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -663.817339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.817339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.199330 (E_RNA) where: Base-Base interactions energy: -477.020 where: short stacking energy: -189.260 Base-Backbone interact. energy: -0.611 local terms energy: -187.568357 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -616.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.429232 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -160.361 Base-Backbone interact. energy: 3.068 local terms energy: -192.102248 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.031558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948684 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.071 local terms energy: -166.925645 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -620.991835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.576827 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -160.152 Base-Backbone interact. energy: -1.651 local terms energy: -169.145967 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -579.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.696690 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -162.301 Base-Backbone interact. energy: -1.390 local terms energy: -161.609186 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -542.889569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.422188 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.663 local terms energy: -151.301350 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -558.539712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197355 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.918 local terms energy: -161.297758 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. 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: -514.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957144 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.855 local terms energy: -134.024719 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -509.529101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020396 (E_RNA) where: Base-Base interactions energy: -348.349 where: short stacking energy: -141.176 Base-Backbone interact. energy: -1.971 local terms energy: -160.699983 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -496.933973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.933973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.254414 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -136.795 Base-Backbone interact. energy: 1.557 local terms energy: -152.158803 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -656.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.815478 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -192.553 Base-Backbone interact. energy: -1.394 local terms energy: -199.902469 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -608.599456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031254 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -176.960 Base-Backbone interact. energy: -1.302 local terms energy: -174.789974 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -628.285935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.285935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.205864 (E_RNA) where: Base-Base interactions energy: -452.110 where: short stacking energy: -169.884 Base-Backbone interact. energy: 3.335 local terms energy: -180.431250 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.446468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077169 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -155.900 Base-Backbone interact. energy: 0.227 local terms energy: -166.815799 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -572.349373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.429438 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.675 local terms energy: -166.171978 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 2.080 (S_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: 434 Temperature: 1.150000 Total energy: -547.106102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224814 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -147.522 Base-Backbone interact. energy: 0.145 local terms energy: -162.286469 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -551.299873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912759 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.655 local terms energy: -141.376195 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -506.680925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.278576 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -143.847 Base-Backbone interact. energy: 0.332 local terms energy: -145.241376 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 2.598 (S_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: 434 Temperature: 1.300000 Total energy: -506.454723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.454723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.453360 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -144.357 Base-Backbone interact. energy: -1.382 local terms energy: -130.502515 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.999 (S_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: 434 Temperature: 1.350000 Total energy: -475.792061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.792061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479664 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.619 local terms energy: -143.367937 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -656.992575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.992575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.443384 (E_RNA) where: Base-Base interactions energy: -462.947 where: short stacking energy: -187.496 Base-Backbone interact. energy: -1.568 local terms energy: -192.928564 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -621.016409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.016409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.868228 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.872 local terms energy: -186.389874 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -621.922949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.922949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.315499 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -163.601 Base-Backbone interact. energy: -1.827 local terms energy: -171.382000 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025516 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -160.190 Base-Backbone interact. energy: -1.088 local terms energy: -176.887203 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -586.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871562 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.596 local terms energy: -171.339611 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -568.144688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608116 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.790 local terms energy: -157.596924 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -542.723144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318314 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.734 local terms energy: -156.579420 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -519.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155071 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -144.593 Base-Backbone interact. energy: -1.108 local terms energy: -141.622268 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -478.745209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.524273 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.157 local terms energy: -132.572199 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 5.779 (S_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: 435 Temperature: 1.350000 Total energy: -477.676453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.676453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879560 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.331 local terms energy: -122.728504 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -658.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.354671 (E_RNA) where: Base-Base interactions energy: -469.974 where: short stacking energy: -192.214 Base-Backbone interact. energy: 0.514 local terms energy: -189.894807 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.969 (S_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: 436 Temperature: 0.950000 Total energy: -620.916306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.916306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142941 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -172.575 Base-Backbone interact. energy: 1.976 local terms energy: -183.309044 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -604.931344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724519 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -153.507 Base-Backbone interact. energy: 0.051 local terms energy: -179.431241 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -584.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349093 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -153.413 Base-Backbone interact. energy: -2.455 local terms energy: -170.318535 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.421718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258899 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.276 local terms energy: -170.007552 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864264 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.830 local terms energy: -149.786860 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. 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: -552.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917102 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -153.078 Base-Backbone interact. energy: -1.795 local terms energy: -153.340185 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -539.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044678 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -148.485 Base-Backbone interact. energy: -1.861 local terms energy: -173.641839 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -497.046441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.990491 (E_RNA) where: Base-Base interactions energy: -345.503 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.440 local terms energy: -152.047937 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -490.102185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.538661 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -122.734 Base-Backbone interact. energy: -1.465 local terms energy: -149.013087 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -659.277017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.277017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.971332 (E_RNA) where: Base-Base interactions energy: -481.705 where: short stacking energy: -197.168 Base-Backbone interact. energy: -0.592 local terms energy: -177.674114 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -643.346555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.346555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.937554 (E_RNA) where: Base-Base interactions energy: -466.085 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.698 local terms energy: -177.154823 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -611.029872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.029872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.257331 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -155.447 Base-Backbone interact. energy: -2.506 local terms energy: -180.861357 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -592.922197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059085 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -169.319 Base-Backbone interact. energy: 1.045 local terms energy: -169.491022 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -602.397029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015613 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -160.308 Base-Backbone interact. energy: -1.279 local terms energy: -171.508182 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 1.619 (S_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: 437 Temperature: 1.150000 Total energy: -549.210741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391474 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -146.570 Base-Backbone interact. energy: 0.117 local terms energy: -151.759858 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 5.181 (S_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: 437 Temperature: 1.200000 Total energy: -542.594068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217472 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -150.118 Base-Backbone interact. energy: -2.540 local terms energy: -148.316374 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -526.339655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844442 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -149.724 Base-Backbone interact. energy: 1.202 local terms energy: -150.086741 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -480.002731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.002731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997757 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.452 local terms energy: -148.044989 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -502.055267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933102 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.226 local terms energy: -144.074069 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -634.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.972813 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -168.222 Base-Backbone interact. energy: -2.564 local terms energy: -182.819909 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -646.789829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.789829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.882410 (E_RNA) where: Base-Base interactions energy: -460.665 where: short stacking energy: -191.699 Base-Backbone interact. energy: -1.098 local terms energy: -186.119372 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -611.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474144 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -166.015 Base-Backbone interact. energy: -1.480 local terms energy: -177.168493 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.533346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967006 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.109 local terms energy: -172.063156 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456483 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -159.793 Base-Backbone interact. energy: 2.596 local terms energy: -169.757334 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -584.460782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687021 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.929 local terms energy: -160.535070 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -533.046995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.046995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.274417 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -150.099 Base-Backbone interact. energy: 0.213 local terms energy: -155.831723 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -519.277927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430858 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -150.789 Base-Backbone interact. energy: 3.211 local terms energy: -128.311436 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -518.655756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.655756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756716 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.510 local terms energy: -144.898968 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -471.941275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.941275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068748 (E_RNA) where: Base-Base interactions energy: -342.108 where: short stacking energy: -127.218 Base-Backbone interact. energy: 0.983 local terms energy: -134.943962 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 4.127 (S_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: -640.622420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.622420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.359664 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -165.935 Base-Backbone interact. energy: -1.596 local terms energy: -190.231233 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -639.525007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.525007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.794491 (E_RNA) where: Base-Base interactions energy: -458.227 where: short stacking energy: -179.250 Base-Backbone interact. energy: -2.105 local terms energy: -182.462042 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -618.835866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.835866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.598208 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -166.891 Base-Backbone interact. energy: -1.366 local terms energy: -195.117538 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.130258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665380 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -170.205 Base-Backbone interact. energy: -1.199 local terms energy: -168.223565 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.212740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.932412 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.108 local terms energy: -166.446082 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.576691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616614 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -152.437 Base-Backbone interact. energy: -2.053 local terms energy: -159.732628 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -552.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800312 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.190 local terms energy: -159.821415 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -499.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.011425 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -138.732 Base-Backbone interact. energy: -1.307 local terms energy: -138.858411 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -523.119304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.781975 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.663 local terms energy: -157.673056 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -520.664869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251263 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.817 local terms energy: -151.471311 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -655.353943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.353943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894597 (E_RNA) where: Base-Base interactions energy: -473.109 where: short stacking energy: -180.697 Base-Backbone interact. energy: -1.045 local terms energy: -181.740356 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -641.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.904400 (E_RNA) where: Base-Base interactions energy: -457.706 where: short stacking energy: -182.027 Base-Backbone interact. energy: -1.376 local terms energy: -183.822192 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -609.202377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995935 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.581 local terms energy: -182.721082 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.970307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453749 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -160.861 Base-Backbone interact. energy: -1.530 local terms energy: -158.274421 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -608.716889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097174 (E_RNA) where: Base-Base interactions energy: -448.064 where: short stacking energy: -161.576 Base-Backbone interact. energy: -1.613 local terms energy: -159.419741 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -565.968423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102531 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.828 local terms energy: -163.188885 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -536.374776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386206 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -151.971 Base-Backbone interact. energy: 1.386 local terms energy: -178.452074 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 3.011 (S_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: 440 Temperature: 1.250000 Total energy: -534.870226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183252 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -152.619 Base-Backbone interact. energy: 0.027 local terms energy: -139.450367 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -515.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240253 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -148.501 Base-Backbone interact. energy: 1.053 local terms energy: -139.069142 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -511.549963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.549963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163356 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -153.650 Base-Backbone interact. energy: 3.503 local terms energy: -138.765718 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 1.613 (S_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: 441 Temperature: 0.900000 Total energy: -647.233114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.233114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.908296 (E_RNA) where: Base-Base interactions energy: -464.999 where: short stacking energy: -179.032 Base-Backbone interact. energy: -3.033 local terms energy: -179.876362 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -656.129010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.129010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.760864 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -193.876 Base-Backbone interact. energy: -2.187 local terms energy: -190.075519 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -604.158032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712012 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -160.145 Base-Backbone interact. energy: -1.720 local terms energy: -177.727593 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -611.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.801847 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -174.152 Base-Backbone interact. energy: -2.155 local terms energy: -172.594186 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -589.506081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770506 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.733 local terms energy: -158.037657 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -548.382061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814233 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -149.683 Base-Backbone interact. energy: -2.040 local terms energy: -162.202043 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.583766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783411 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.406 local terms energy: -171.996430 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.901103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844773 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -145.268 Base-Backbone interact. energy: -1.240 local terms energy: -153.628240 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -521.344290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648038 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -157.864 Base-Backbone interact. energy: 2.386 local terms energy: -146.879105 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 5.304 (S_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: 441 Temperature: 1.350000 Total energy: -495.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.939156 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -132.423 Base-Backbone interact. energy: 1.197 local terms energy: -132.511139 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.724 (S_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: 442 Temperature: 0.900000 Total energy: -647.253632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.253632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.935237 (E_RNA) where: Base-Base interactions energy: -467.970 where: short stacking energy: -174.035 Base-Backbone interact. energy: 2.533 local terms energy: -182.498196 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -660.575562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.575562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.879680 (E_RNA) where: Base-Base interactions energy: -478.819 where: short stacking energy: -183.287 Base-Backbone interact. energy: -2.697 local terms energy: -179.363878 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -583.617257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123636 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -164.710 Base-Backbone interact. energy: -1.252 local terms energy: -170.760405 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531690 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -161.280 Base-Backbone interact. energy: 2.162 local terms energy: -168.406599 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.547094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151135 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -154.623 Base-Backbone interact. energy: 0.597 local terms energy: -158.267181 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -531.743272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202121 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.606 local terms energy: -161.396074 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -552.170307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882850 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.056 local terms energy: -157.127937 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -527.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445376 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -144.849 Base-Backbone interact. energy: 4.794 local terms energy: -153.718175 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -521.365008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109605 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.540 local terms energy: -153.152602 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -488.724363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.724363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.445984 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.658 local terms energy: -150.879757 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -650.005205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.005205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.299616 (E_RNA) where: Base-Base interactions energy: -463.892 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.158 local terms energy: -186.249266 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -610.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048947 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.725 local terms energy: -178.590372 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -641.583535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.583535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.279519 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -165.364 Base-Backbone interact. energy: -1.541 local terms energy: -197.361871 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -591.706431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042448 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -157.424 Base-Backbone interact. energy: -1.638 local terms energy: -179.069826 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.163298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748346 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.028 local terms energy: -163.114443 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -528.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183054 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.731 local terms energy: -150.649093 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -550.048353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481144 (E_RNA) where: Base-Base interactions energy: -392.033 where: short stacking energy: -146.694 Base-Backbone interact. energy: -1.309 local terms energy: -158.138956 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -514.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.750355 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.777 local terms energy: -138.748851 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -516.993281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999052 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -141.804 Base-Backbone interact. energy: 0.878 local terms energy: -146.480882 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -493.998084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.998084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.271297 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -136.553 Base-Backbone interact. energy: -1.021 local terms energy: -139.409567 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 5.273 (S_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: 444 Temperature: 0.900000 Total energy: -618.168454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.168454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.759701 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -177.141 Base-Backbone interact. energy: -1.942 local terms energy: -177.217511 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -632.109133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.109133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645734 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -161.479 Base-Backbone interact. energy: -1.321 local terms energy: -180.655216 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -637.346549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.346549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958671 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -182.516 Base-Backbone interact. energy: -1.325 local terms energy: -187.705135 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.884554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813503 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.690 local terms energy: -163.009013 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 1.929 (S_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: 444 Temperature: 1.100000 Total energy: -561.383282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730116 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.211 local terms energy: -153.560012 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 1.347 (S_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: 444 Temperature: 1.150000 Total energy: -537.343807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.055503 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.506 local terms energy: -159.186379 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -528.360216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430957 (E_RNA) where: Base-Base interactions energy: -379.040 where: short stacking energy: -141.083 Base-Backbone interact. energy: -1.165 local terms energy: -151.226167 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -519.132473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643058 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.306 local terms energy: -155.788213 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 2.511 (S_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: 444 Temperature: 1.300000 Total energy: -509.554017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131909 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -145.381 Base-Backbone interact. energy: -2.225 local terms energy: -130.154159 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -487.051796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.051796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486063 (E_RNA) where: Base-Base interactions energy: -361.718 where: short stacking energy: -140.411 Base-Backbone interact. energy: 1.761 local terms energy: -130.529148 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 3.434 (S_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: 445 Temperature: 0.900000 Total energy: -626.059842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.059842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.456854 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.360 local terms energy: -177.235245 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -654.394832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.394832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.234822 (E_RNA) where: Base-Base interactions energy: -462.695 where: short stacking energy: -185.556 Base-Backbone interact. energy: 1.019 local terms energy: -193.558960 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -614.349206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675431 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -154.932 Base-Backbone interact. energy: 0.909 local terms energy: -191.264706 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.957327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532697 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -167.096 Base-Backbone interact. energy: 0.066 local terms energy: -171.129859 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -579.419557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366443 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -166.624 Base-Backbone interact. energy: 1.438 local terms energy: -165.448261 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.477189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691912 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -147.401 Base-Backbone interact. energy: 2.202 local terms energy: -177.208024 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -519.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905653 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.923 local terms energy: -153.566395 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -535.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508559 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.620 local terms energy: -161.565845 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -508.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801307 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -151.296 Base-Backbone interact. energy: 1.659 local terms energy: -133.460187 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -453.836581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221661 (E_RNA) where: Base-Base interactions energy: -340.376 where: short stacking energy: -127.384 Base-Backbone interact. energy: -0.282 local terms energy: -115.563738 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -651.177594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.085723 (E_RNA) where: Base-Base interactions energy: -461.430 where: short stacking energy: -187.644 Base-Backbone interact. energy: -0.565 local terms energy: -190.091613 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -618.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.254891 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.859 local terms energy: -184.257422 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -609.871478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.227371 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.628 local terms energy: -167.873529 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -595.234596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833531 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.502 local terms energy: -166.905715 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -592.251498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089208 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.586 local terms energy: -172.523998 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -562.792952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521240 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.777 local terms energy: -161.880688 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -549.872194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147256 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -144.035 Base-Backbone interact. energy: -1.115 local terms energy: -168.139979 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -512.364706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.364706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513715 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.735 local terms energy: -143.882930 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 2.149 (S_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: -513.695013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829221 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.731 local terms energy: -150.760299 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -482.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.221228 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.897 local terms energy: -137.010028 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -643.840652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.840652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.138356 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -179.947 Base-Backbone interact. energy: -3.550 local terms energy: -188.696821 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -625.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.858284 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -161.859 Base-Backbone interact. energy: -1.025 local terms energy: -178.880882 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -591.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836917 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -167.256 Base-Backbone interact. energy: -1.691 local terms energy: -171.102991 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -597.441198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429081 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.343 local terms energy: -176.084571 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 4.988 (S_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: 447 Temperature: 1.100000 Total energy: -561.842052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357689 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.528 local terms energy: -164.346835 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -538.412054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879147 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.653 local terms energy: -159.995134 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -554.160686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489956 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -149.546 Base-Backbone interact. energy: 0.502 local terms energy: -165.112146 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -534.026842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981479 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.400 local terms energy: -167.998923 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -510.393034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910189 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.597 local terms energy: -151.215478 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -493.698665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684253 (E_RNA) where: Base-Base interactions energy: -341.316 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.583 local terms energy: -153.784512 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -650.963407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.963407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.318192 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -189.114 Base-Backbone interact. energy: -2.560 local terms energy: -193.783521 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -614.759982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268155 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -169.959 Base-Backbone interact. energy: -1.178 local terms energy: -185.732130 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.367832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594502 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -159.184 Base-Backbone interact. energy: 1.133 local terms energy: -162.398375 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 1.227 (S_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: 448 Temperature: 1.050000 Total energy: -578.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859794 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -161.857 Base-Backbone interact. energy: -1.292 local terms energy: -163.173779 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.327050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263025 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -153.644 Base-Backbone interact. energy: -1.440 local terms energy: -169.253306 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -577.347596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982687 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.914 local terms energy: -161.509991 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -539.809884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.809884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370431 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.392 local terms energy: -146.523603 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -514.094617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822937 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -151.431 Base-Backbone interact. energy: 4.407 local terms energy: -148.892226 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -537.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.850177 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -145.761 Base-Backbone interact. energy: -1.090 local terms energy: -149.976095 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -506.877876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804876 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.450 local terms energy: -156.703115 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -650.575286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.575286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.356624 (E_RNA) where: Base-Base interactions energy: -470.805 where: short stacking energy: -193.807 Base-Backbone interact. energy: -1.934 local terms energy: -181.617385 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. 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: -617.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.568276 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.742 local terms energy: -186.406816 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -612.569579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.569579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998296 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -166.168 Base-Backbone interact. energy: -1.428 local terms energy: -171.859879 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.512631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274407 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -157.467 Base-Backbone interact. energy: -1.262 local terms energy: -161.317149 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -569.249907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933386 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -152.112 Base-Backbone interact. energy: 3.809 local terms energy: -172.631160 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -584.050669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567907 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.644 local terms energy: -163.358562 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -560.279061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955502 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -153.808 Base-Backbone interact. energy: -1.096 local terms energy: -165.198736 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -540.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.215989 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.181 local terms energy: -145.451338 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.780 (S_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: 449 Temperature: 1.300000 Total energy: -515.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.465977 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -148.474 Base-Backbone interact. energy: 0.787 local terms energy: -130.329535 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -9.163 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -499.016613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134036 (E_RNA) where: Base-Base interactions energy: -356.037 where: short stacking energy: -141.823 Base-Backbone interact. energy: 1.215 local terms energy: -147.312046 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 3.117 (S_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: -625.599434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.599434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.993983 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -173.948 Base-Backbone interact. energy: 0.343 local terms energy: -186.484818 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -646.598821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.598821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.721225 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.832 local terms energy: -181.070892 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 3.122 (S_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: 450 Temperature: 1.000000 Total energy: -595.194382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744524 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.781 local terms energy: -178.882688 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.984017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877357 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -153.857 Base-Backbone interact. energy: 0.145 local terms energy: -172.087550 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -557.616721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083709 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -148.387 Base-Backbone interact. energy: -1.705 local terms energy: -159.923713 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -558.770220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289268 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -149.185 Base-Backbone interact. energy: -1.858 local terms energy: -157.251123 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -556.827042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.779358 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -146.551 Base-Backbone interact. energy: 1.221 local terms energy: -153.958688 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -539.144311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450607 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -150.473 Base-Backbone interact. energy: -1.520 local terms energy: -160.467070 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. 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: -510.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907221 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -154.269 Base-Backbone interact. energy: -1.892 local terms energy: -150.156447 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -473.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.955012 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -125.849 Base-Backbone interact. energy: 0.006 local terms energy: -134.723406 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 2.007 (S_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: -618.581855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.581855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010607 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -171.535 Base-Backbone interact. energy: 1.866 local terms energy: -194.511428 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -648.168201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.168201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.344400 (E_RNA) where: Base-Base interactions energy: -450.978 where: short stacking energy: -185.611 Base-Backbone interact. energy: -0.484 local terms energy: -200.882612 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 4.176 (S_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: 451 Temperature: 1.000000 Total energy: -592.315592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507416 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.312 local terms energy: -171.186492 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.146065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390295 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.517 local terms energy: -162.406347 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -568.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664409 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -160.467 Base-Backbone interact. energy: 0.071 local terms energy: -157.663915 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 3.058 (S_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: 451 Temperature: 1.150000 Total energy: -561.925895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169441 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -151.350 Base-Backbone interact. energy: 1.153 local terms energy: -156.661080 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -536.932490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.932490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294779 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.527 local terms energy: -164.585255 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -498.347617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760597 (E_RNA) where: Base-Base interactions energy: -351.194 where: short stacking energy: -132.561 Base-Backbone interact. energy: 0.433 local terms energy: -148.999516 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -503.092110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.531782 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -139.632 Base-Backbone interact. energy: 6.093 local terms energy: -139.552631 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -484.281812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605503 (E_RNA) where: Base-Base interactions energy: -350.034 where: short stacking energy: -113.957 Base-Backbone interact. energy: -2.044 local terms energy: -135.527182 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -662.214561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.214561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.745474 (E_RNA) where: Base-Base interactions energy: -465.116 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.756 local terms energy: -196.873156 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -621.935532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.935532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.450043 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -160.921 Base-Backbone interact. energy: -1.132 local terms energy: -170.687020 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -611.301053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.949560 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -187.139 Base-Backbone interact. energy: -0.530 local terms energy: -184.276071 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -604.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300552 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.907 local terms energy: -166.079734 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -571.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130904 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.695 local terms energy: -165.043331 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -546.893841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312160 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -146.466 Base-Backbone interact. energy: -1.018 local terms energy: -158.025621 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -539.098327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.941830 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.712 local terms energy: -145.710578 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -497.987434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834779 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -135.743 Base-Backbone interact. energy: 0.131 local terms energy: -144.245621 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -533.236448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986144 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -147.751 Base-Backbone interact. energy: 3.781 local terms energy: -161.890388 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -490.713382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974697 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.711 local terms energy: -131.120339 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -655.791554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.791554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.364064 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -187.583 Base-Backbone interact. energy: 0.363 local terms energy: -196.795426 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331288 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -163.817 Base-Backbone interact. energy: -2.607 local terms energy: -175.526629 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -612.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877485 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -181.060 Base-Backbone interact. energy: -1.217 local terms energy: -175.535606 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -620.322274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.322274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837367 (E_RNA) where: Base-Base interactions energy: -453.224 where: short stacking energy: -160.435 Base-Backbone interact. energy: -2.153 local terms energy: -165.461165 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.854133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292909 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -161.452 Base-Backbone interact. energy: -1.300 local terms energy: -150.658508 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -538.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177950 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -152.581 Base-Backbone interact. energy: 0.132 local terms energy: -151.007577 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -522.581835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245361 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -152.396 Base-Backbone interact. energy: -1.008 local terms energy: -141.479528 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -553.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247083 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -159.588 Base-Backbone interact. energy: -1.045 local terms energy: -161.981566 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -520.118900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.118900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098160 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.911 local terms energy: -149.851934 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -528.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.677296 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -145.388 Base-Backbone interact. energy: 1.176 local terms energy: -144.569182 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -658.049174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.049174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.773777 (E_RNA) where: Base-Base interactions energy: -472.944 where: short stacking energy: -192.971 Base-Backbone interact. energy: 0.744 local terms energy: -188.573199 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -614.380765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.380765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.782174 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -162.085 Base-Backbone interact. energy: -1.518 local terms energy: -174.339902 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -620.025594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.025594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.337827 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -170.858 Base-Backbone interact. energy: -1.512 local terms energy: -181.147172 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -591.508706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690078 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.850 local terms energy: -165.070582 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -567.388384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193417 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -151.840 Base-Backbone interact. energy: -1.452 local terms energy: -167.672281 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -570.172032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898827 (E_RNA) where: Base-Base interactions energy: -400.494 where: short stacking energy: -156.064 Base-Backbone interact. energy: -1.398 local terms energy: -170.006637 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -521.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310417 (E_RNA) where: Base-Base interactions energy: -374.401 where: short stacking energy: -141.837 Base-Backbone interact. energy: 0.850 local terms energy: -149.759576 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -509.941487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.197278 (E_RNA) where: Base-Base interactions energy: -368.085 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.370 local terms energy: -142.743073 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -509.721892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142677 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.605 local terms energy: -139.707876 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -500.316723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738868 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -128.258 Base-Backbone interact. energy: 1.873 local terms energy: -136.090981 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -658.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.814651 (E_RNA) where: Base-Base interactions energy: -465.767 where: short stacking energy: -188.408 Base-Backbone interact. energy: -1.164 local terms energy: -192.883804 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -623.847365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.847365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657560 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -153.622 Base-Backbone interact. energy: -1.890 local terms energy: -186.397910 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -630.046790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.046790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668822 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -172.433 Base-Backbone interact. energy: -1.782 local terms energy: -182.462779 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -574.471917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197664 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -148.898 Base-Backbone interact. energy: -2.921 local terms energy: -165.177795 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -558.219640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641234 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.616 local terms energy: -150.852566 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -552.429545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218700 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -163.537 Base-Backbone interact. energy: 0.405 local terms energy: -170.119109 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -529.672435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363777 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.416 local terms energy: -153.617019 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -501.841228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.841228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503518 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -139.630 Base-Backbone interact. energy: 0.033 local terms energy: -146.182386 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -513.090663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038119 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -140.346 Base-Backbone interact. energy: -1.742 local terms energy: -141.503153 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -473.983811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.983811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479730 (E_RNA) where: Base-Base interactions energy: -345.853 where: short stacking energy: -123.906 Base-Backbone interact. energy: 0.417 local terms energy: -131.044243 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 2.496 (S_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: 456 Temperature: 0.900000 Total energy: -629.311048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.311048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.589057 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -163.334 Base-Backbone interact. energy: -1.634 local terms energy: -174.350195 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -647.309280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.309280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.641466 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -173.001 Base-Backbone interact. energy: -2.104 local terms energy: -177.546575 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -623.486101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.486101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.017904 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -159.920 Base-Backbone interact. energy: -2.012 local terms energy: -175.009472 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -581.352457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286953 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -155.892 Base-Backbone interact. energy: -1.741 local terms energy: -164.904971 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -590.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930155 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.702 local terms energy: -158.759758 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.289851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046792 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.734 local terms energy: -145.879854 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 2.757 (S_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: -532.183504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.381935 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.893 local terms energy: -142.047742 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -539.492883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232783 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.886 local terms energy: -164.358811 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -499.032252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816235 (E_RNA) where: Base-Base interactions energy: -360.666 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.387 local terms energy: -138.763284 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -494.132011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.433284 (E_RNA) where: Base-Base interactions energy: -352.619 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.759 local terms energy: -147.055886 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 6.301 (S_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: 457 Temperature: 0.900000 Total energy: -635.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.207099 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.496 local terms energy: -180.664624 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -643.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908559 (E_RNA) where: Base-Base interactions energy: -460.826 where: short stacking energy: -177.379 Base-Backbone interact. energy: -1.021 local terms energy: -184.061591 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -618.743941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548974 (E_RNA) where: Base-Base interactions energy: -453.370 where: short stacking energy: -164.563 Base-Backbone interact. energy: 1.127 local terms energy: -167.305663 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -584.773448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631649 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -154.681 Base-Backbone interact. energy: 1.906 local terms energy: -159.571848 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.369412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236301 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -171.592 Base-Backbone interact. energy: 0.717 local terms energy: -171.316153 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -554.914282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006679 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -145.906 Base-Backbone interact. energy: 1.746 local terms energy: -164.224093 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 4.092 (S_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: 457 Temperature: 1.200000 Total energy: -533.923023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.923023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794732 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.792 local terms energy: -146.627873 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -523.653889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.653889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381689 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.372 local terms energy: -151.411921 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -504.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777408 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.164 local terms energy: -141.527345 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -498.254451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132345 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.362 local terms energy: -148.575586 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 3.878 (S_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: 458 Temperature: 0.900000 Total energy: -634.605713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.605713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.963384 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.320 local terms energy: -175.423205 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -643.588945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.588945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.753836 (E_RNA) where: Base-Base interactions energy: -454.139 where: short stacking energy: -176.796 Base-Backbone interact. energy: -1.406 local terms energy: -190.209218 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 2.165 (S_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: -634.035710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.035710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.637667 (E_RNA) where: Base-Base interactions energy: -462.394 where: short stacking energy: -173.715 Base-Backbone interact. energy: -1.185 local terms energy: -171.057886 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -589.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809299 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.737 local terms energy: -164.670274 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 5.569 (S_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: 458 Temperature: 1.100000 Total energy: -577.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952576 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -147.148 Base-Backbone interact. energy: -2.655 local terms energy: -163.935191 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -548.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860651 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.314 local terms energy: -167.888467 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 3.851 (S_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: 458 Temperature: 1.200000 Total energy: -513.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998446 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -138.281 Base-Backbone interact. energy: -1.989 local terms energy: -162.668099 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 4.733 (S_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: 458 Temperature: 1.250000 Total energy: -518.947246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648215 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -138.768 Base-Backbone interact. energy: -1.599 local terms energy: -150.676825 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -510.593842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452488 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -141.308 Base-Backbone interact. energy: -1.029 local terms energy: -133.581098 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -510.191697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343019 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -143.764 Base-Backbone interact. energy: 0.821 local terms energy: -140.980952 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -618.220623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.220623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721742 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -166.166 Base-Backbone interact. energy: -1.212 local terms energy: -187.794200 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -639.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543632 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.954 local terms energy: -182.138457 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -622.271764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.271764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.081554 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -169.018 Base-Backbone interact. energy: 1.029 local terms energy: -173.795995 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.382546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985605 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.773 local terms energy: -173.721873 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -590.831601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696052 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -157.561 Base-Backbone interact. energy: -1.019 local terms energy: -163.484777 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.786307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292750 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -143.979 Base-Backbone interact. energy: 0.100 local terms energy: -159.511220 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.335593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736570 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.502 local terms energy: -143.794993 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -520.116220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602635 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.656 local terms energy: -154.138777 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -481.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530045 (E_RNA) where: Base-Base interactions energy: -348.892 where: short stacking energy: -132.714 Base-Backbone interact. energy: -1.200 local terms energy: -134.438333 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -494.967731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026390 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.555 local terms energy: -135.219020 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -648.477498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.790181 (E_RNA) where: Base-Base interactions energy: -459.837 where: short stacking energy: -189.901 Base-Backbone interact. energy: -1.407 local terms energy: -188.545817 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -628.516722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.516722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.493064 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -169.528 Base-Backbone interact. energy: -1.704 local terms energy: -179.370289 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -613.821060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.821060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587004 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -169.161 Base-Backbone interact. energy: 0.174 local terms energy: -178.828289 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.542135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296777 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -162.115 Base-Backbone interact. energy: 2.504 local terms energy: -171.683549 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -604.866131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755482 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -165.670 Base-Backbone interact. energy: 2.881 local terms energy: -180.045256 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 3.889 (S_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: 460 Temperature: 1.150000 Total energy: -547.498746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087519 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -146.101 Base-Backbone interact. energy: -1.655 local terms energy: -158.944586 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -518.131531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.131531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011422 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -139.076 Base-Backbone interact. energy: -1.928 local terms energy: -134.190673 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. 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: -530.646070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.646070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.235156 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -141.388 Base-Backbone interact. energy: -1.687 local terms energy: -149.620754 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -507.348094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176710 (E_RNA) where: Base-Base interactions energy: -351.529 where: short stacking energy: -144.718 Base-Backbone interact. energy: -1.334 local terms energy: -157.313435 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 2.829 (S_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: 460 Temperature: 1.350000 Total energy: -469.137878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.712145 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -124.118 Base-Backbone interact. energy: -1.098 local terms energy: -130.448963 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -654.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.338237 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -177.370 Base-Backbone interact. energy: -2.226 local terms energy: -192.231473 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 2.085 (S_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: 461 Temperature: 0.950000 Total energy: -608.161270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151930 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.409 local terms energy: -172.789443 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -625.585259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.585259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.971841 (E_RNA) where: Base-Base interactions energy: -450.083 where: short stacking energy: -165.536 Base-Backbone interact. energy: -3.246 local terms energy: -172.642528 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -619.424312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.424312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.223846 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.598 local terms energy: -175.406886 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 1.800 (S_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: 461 Temperature: 1.100000 Total energy: -590.898169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811800 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.753 local terms energy: -160.410107 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -555.560255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254926 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.485 local terms energy: -158.469608 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -521.031806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.143370 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -149.091 Base-Backbone interact. energy: 1.302 local terms energy: -165.348566 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -529.691280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148200 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -146.070 Base-Backbone interact. energy: -1.809 local terms energy: -139.443706 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -516.029347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379177 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -126.102 Base-Backbone interact. energy: 0.181 local terms energy: -153.949917 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -504.861785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213588 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -143.053 Base-Backbone interact. energy: 0.417 local terms energy: -137.171565 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -664.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.324591 (E_RNA) where: Base-Base interactions energy: -474.164 where: short stacking energy: -188.393 Base-Backbone interact. energy: -1.512 local terms energy: -189.648129 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -621.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.947542 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -168.945 Base-Backbone interact. energy: 0.778 local terms energy: -185.295865 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -630.286414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.286414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.828992 (E_RNA) where: Base-Base interactions energy: -454.441 where: short stacking energy: -166.382 Base-Backbone interact. energy: -1.250 local terms energy: -175.138881 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -602.942916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372577 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.489 local terms energy: -172.717020 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -564.760647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224269 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -169.665 Base-Backbone interact. energy: -2.514 local terms energy: -167.550276 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -557.020747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788172 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -155.605 Base-Backbone interact. energy: 1.441 local terms energy: -163.421836 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.996082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628715 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -153.427 Base-Backbone interact. energy: 1.298 local terms energy: -160.156525 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -503.956950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487633 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -144.435 Base-Backbone interact. energy: 2.448 local terms energy: -133.282955 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 1.531 (S_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: 462 Temperature: 1.300000 Total energy: -514.400078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609810 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -135.609 Base-Backbone interact. energy: 0.262 local terms energy: -158.266770 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 3.210 (S_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: 462 Temperature: 1.350000 Total energy: -523.082384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027974 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.806 local terms energy: -142.121488 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -659.576151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.576151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.570026 (E_RNA) where: Base-Base interactions energy: -474.083 where: short stacking energy: -189.041 Base-Backbone interact. energy: -0.305 local terms energy: -186.182048 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -624.706876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.706876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.152120 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.976 local terms energy: -173.603852 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -614.398319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961731 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -170.058 Base-Backbone interact. energy: 0.356 local terms energy: -169.895039 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.370929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729152 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.786 local terms energy: -166.627790 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -573.735764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039365 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.727 local terms energy: -151.481781 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -555.873602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493151 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -157.998 Base-Backbone interact. energy: 1.396 local terms energy: -167.518489 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -533.617701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.629096 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.764 local terms energy: -163.169287 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 2.011 (S_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: 463 Temperature: 1.250000 Total energy: -524.122993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313339 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.073 local terms energy: -156.930766 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -498.308947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.308947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859485 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.355 local terms energy: -123.744106 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 4.551 (S_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: 463 Temperature: 1.350000 Total energy: -478.070314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521677 (E_RNA) where: Base-Base interactions energy: -349.066 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.003 local terms energy: -134.452986 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -654.062872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.062872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.716548 (E_RNA) where: Base-Base interactions energy: -469.143 where: short stacking energy: -185.777 Base-Backbone interact. energy: 1.572 local terms energy: -187.145174 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -624.207289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.948160 (E_RNA) where: Base-Base interactions energy: -460.427 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.469 local terms energy: -164.052023 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -619.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.898526 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -171.809 Base-Backbone interact. energy: -1.549 local terms energy: -176.804253 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -597.970402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408355 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -151.604 Base-Backbone interact. energy: -1.369 local terms energy: -169.747534 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 1.438 (S_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: 464 Temperature: 1.100000 Total energy: -567.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322538 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -163.822 Base-Backbone interact. energy: 2.974 local terms energy: -166.510149 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -551.005703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813075 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.994 local terms energy: -165.452423 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -552.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487055 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -151.962 Base-Backbone interact. energy: 0.695 local terms energy: -164.435760 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -522.939338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689767 (E_RNA) where: Base-Base interactions energy: -363.856 where: short stacking energy: -142.892 Base-Backbone interact. energy: 0.966 local terms energy: -161.800372 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -514.910709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653370 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -139.453 Base-Backbone interact. energy: 2.419 local terms energy: -154.406231 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -512.207322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.207322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585079 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -134.381 Base-Backbone interact. energy: -2.056 local terms energy: -140.106385 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -654.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.537651 (E_RNA) where: Base-Base interactions energy: -460.544 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.093 local terms energy: -193.900783 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -619.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.515503 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -180.770 Base-Backbone interact. energy: 1.219 local terms energy: -184.871863 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -628.821760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.821760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.701231 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.505 local terms energy: -183.462545 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.474035 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -163.050 Base-Backbone interact. energy: -1.707 local terms energy: -171.035187 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -586.492678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682681 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -168.692 Base-Backbone interact. energy: -1.639 local terms energy: -165.078306 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -536.029595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071229 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.126 local terms energy: -154.773394 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -542.130024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247958 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -153.085 Base-Backbone interact. energy: -1.058 local terms energy: -153.259713 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -520.081259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110056 (E_RNA) where: Base-Base interactions energy: -363.234 where: short stacking energy: -148.139 Base-Backbone interact. energy: 1.635 local terms energy: -160.511270 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -501.687256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101145 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.290 local terms energy: -149.864367 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -483.310765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.902441 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -136.790 Base-Backbone interact. energy: 3.767 local terms energy: -127.458998 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -633.247004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.247004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.715213 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.846 local terms energy: -189.357299 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -645.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.201901 (E_RNA) where: Base-Base interactions energy: -467.575 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.575 local terms energy: -181.051982 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -620.501504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.501504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.925888 (E_RNA) where: Base-Base interactions energy: -456.263 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.890 local terms energy: -164.772648 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.980389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647589 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -172.452 Base-Backbone interact. energy: 0.337 local terms energy: -160.561229 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.776150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407124 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -159.608 Base-Backbone interact. energy: -1.481 local terms energy: -169.238232 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -557.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833687 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -157.900 Base-Backbone interact. energy: -1.575 local terms energy: -159.376152 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 3.115 (S_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: 466 Temperature: 1.200000 Total energy: -514.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604572 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -138.635 Base-Backbone interact. energy: -2.150 local terms energy: -145.968959 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -508.493978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778910 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.076 local terms energy: -145.827148 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -510.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.308859 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -142.483 Base-Backbone interact. energy: 2.421 local terms energy: -156.843779 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 5.492 (S_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: 466 Temperature: 1.350000 Total energy: -486.488275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378516 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -134.112 Base-Backbone interact. energy: -1.491 local terms energy: -148.071671 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 14.890 (S_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: 467 Temperature: 0.900000 Total energy: -625.619273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.619273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.380482 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -177.564 Base-Backbone interact. energy: -2.012 local terms energy: -191.795939 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -641.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.572538 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -177.532 Base-Backbone interact. energy: 0.502 local terms energy: -175.259288 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -629.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346926 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -172.620 Base-Backbone interact. energy: -1.965 local terms energy: -188.925837 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -584.043199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875874 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.618 local terms energy: -185.808837 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 1.833 (S_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: 467 Temperature: 1.100000 Total energy: -563.261281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631981 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.851 local terms energy: -166.356457 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -557.560651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922423 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -148.982 Base-Backbone interact. energy: -1.119 local terms energy: -147.662386 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -517.874413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.874413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551244 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.493 local terms energy: -135.269798 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -523.028515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406430 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.970 local terms energy: -144.861370 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -506.051255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.051255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157563 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -140.869 Base-Backbone interact. energy: -1.027 local terms energy: -144.615693 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 2.106 (S_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: 467 Temperature: 1.350000 Total energy: -491.544284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.549088 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -128.220 Base-Backbone interact. energy: -1.267 local terms energy: -142.754156 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. 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: -637.501829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.501829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.055130 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -166.134 Base-Backbone interact. energy: -1.299 local terms energy: -194.525624 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -616.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265298 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -168.965 Base-Backbone interact. energy: 0.499 local terms energy: -183.312555 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -585.696858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928483 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.360 local terms energy: -163.004819 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -613.814935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.814935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.289421 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -171.381 Base-Backbone interact. energy: -2.156 local terms energy: -168.490946 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -558.688742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253550 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -144.755 Base-Backbone interact. energy: -1.435 local terms energy: -170.897629 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.015631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557930 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -145.360 Base-Backbone interact. energy: -1.040 local terms energy: -165.763616 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -527.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701372 (E_RNA) where: Base-Base interactions energy: -371.918 where: short stacking energy: -154.424 Base-Backbone interact. energy: 1.591 local terms energy: -159.375100 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -508.160118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.963970 (E_RNA) where: Base-Base interactions energy: -369.657 where: short stacking energy: -140.235 Base-Backbone interact. energy: -1.139 local terms energy: -141.168441 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -506.994236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.994236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.884705 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.341 local terms energy: -141.252759 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -490.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085023 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -135.701 Base-Backbone interact. energy: 0.644 local terms energy: -140.377334 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -650.534297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.534297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.846638 (E_RNA) where: Base-Base interactions energy: -468.257 where: short stacking energy: -167.504 Base-Backbone interact. energy: -2.832 local terms energy: -179.757565 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -629.569742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.991852 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -182.008 Base-Backbone interact. energy: -1.316 local terms energy: -184.006019 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -585.533123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.533123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168340 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.341 local terms energy: -165.382376 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -620.685686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.685686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.761078 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -180.904 Base-Backbone interact. energy: 1.958 local terms energy: -179.447546 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -574.811595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720774 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.369 local terms energy: -167.189934 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -556.134308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878300 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -159.779 Base-Backbone interact. energy: -1.116 local terms energy: -169.857761 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -536.022192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.022192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760881 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -143.893 Base-Backbone interact. energy: 0.578 local terms energy: -151.410899 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -530.100223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035060 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.378 local terms energy: -153.105863 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -488.504535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822991 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -142.748 Base-Backbone interact. energy: 3.289 local terms energy: -134.926178 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -484.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115489 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -135.286 Base-Backbone interact. energy: 0.829 local terms energy: -138.948518 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -649.847898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.847898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.118320 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.628 local terms energy: -186.071697 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -618.558069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.558069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029407 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.972 local terms energy: -167.488658 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -653.536965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.536965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.231410 (E_RNA) where: Base-Base interactions energy: -472.927 where: short stacking energy: -187.067 Base-Backbone interact. energy: 2.294 local terms energy: -183.598572 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -578.826916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686853 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.448 local terms energy: -177.666371 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -566.387331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969814 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -163.723 Base-Backbone interact. energy: 1.146 local terms energy: -163.017170 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -554.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834628 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -160.273 Base-Backbone interact. energy: 0.085 local terms energy: -174.161117 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -554.132378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734775 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -148.670 Base-Backbone interact. energy: 1.049 local terms energy: -167.583106 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -526.172660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.172660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903206 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -154.711 Base-Backbone interact. energy: -1.138 local terms energy: -134.662973 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -502.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421982 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.756 local terms energy: -151.719065 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -475.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.505438 (E_RNA) where: Base-Base interactions energy: -343.941 where: short stacking energy: -141.424 Base-Backbone interact. energy: -1.758 local terms energy: -136.806500 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -649.295524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.295524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481298 (E_RNA) where: Base-Base interactions energy: -468.920 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.857 local terms energy: -179.704196 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -648.332984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.332984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876394 (E_RNA) where: Base-Base interactions energy: -465.820 where: short stacking energy: -180.765 Base-Backbone interact. energy: -1.582 local terms energy: -181.474481 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -613.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218779 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -179.898 Base-Backbone interact. energy: 2.042 local terms energy: -179.567591 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -580.993710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839999 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.183 local terms energy: -178.263636 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -571.270735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984262 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -162.505 Base-Backbone interact. energy: -1.002 local terms energy: -166.504179 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -556.032309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055932 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.470 local terms energy: -177.605112 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -560.711491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.711491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918256 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.933 local terms energy: -151.173037 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -534.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190470 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.589 local terms energy: -138.556797 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -501.612697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.612697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733930 (E_RNA) where: Base-Base interactions energy: -359.050 where: short stacking energy: -134.933 Base-Backbone interact. energy: -0.561 local terms energy: -147.122695 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. 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: -478.764981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.764981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771050 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -127.563 Base-Backbone interact. energy: 0.113 local terms energy: -142.569539 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -658.151280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.151280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.638302 (E_RNA) where: Base-Base interactions energy: -469.083 where: short stacking energy: -190.627 Base-Backbone interact. energy: -1.528 local terms energy: -190.027098 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -643.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.467672 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -169.130 Base-Backbone interact. energy: 0.548 local terms energy: -187.737665 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -601.953456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413905 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -171.104 Base-Backbone interact. energy: 3.577 local terms energy: -181.874543 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366589 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -170.465 Base-Backbone interact. energy: -1.079 local terms energy: -162.418431 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -584.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787917 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -167.994 Base-Backbone interact. energy: -1.394 local terms energy: -166.779978 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -543.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360782 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -155.190 Base-Backbone interact. energy: 0.144 local terms energy: -153.147508 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -547.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546444 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -134.601 Base-Backbone interact. energy: 1.986 local terms energy: -171.305338 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -535.331530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570395 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -158.704 Base-Backbone interact. energy: -1.341 local terms energy: -146.435125 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -507.017342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.017342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947223 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -137.893 Base-Backbone interact. energy: 1.411 local terms energy: -155.774171 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -490.005105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305166 (E_RNA) where: Base-Base interactions energy: -352.010 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.495 local terms energy: -141.799947 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -655.475808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.537253 (E_RNA) where: Base-Base interactions energy: -468.072 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.922 local terms energy: -188.543846 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -615.805162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.529684 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -178.914 Base-Backbone interact. energy: -1.151 local terms energy: -182.243617 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -631.870804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639603 (E_RNA) where: Base-Base interactions energy: -454.792 where: short stacking energy: -167.208 Base-Backbone interact. energy: -1.143 local terms energy: -176.704167 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -600.000740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749096 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.580 local terms energy: -180.667539 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -575.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158429 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.433 local terms energy: -164.192704 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -549.002803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290922 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -151.721 Base-Backbone interact. energy: -1.177 local terms energy: -151.302338 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 2.288 (S_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: 473 Temperature: 1.200000 Total energy: -542.291260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.248272 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -145.888 Base-Backbone interact. energy: 0.066 local terms energy: -163.363036 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -528.214182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.214182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614023 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -155.118 Base-Backbone interact. energy: 0.393 local terms energy: -162.846078 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -502.837809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.159978 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.334 local terms energy: -151.522215 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -497.855900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.005371 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -122.867 Base-Backbone interact. energy: -2.359 local terms energy: -143.318919 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -636.500192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.500192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705142 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -180.606 Base-Backbone interact. energy: -2.417 local terms energy: -193.067004 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -598.003986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791557 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -169.562 Base-Backbone interact. energy: -1.180 local terms energy: -164.952581 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -617.312298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.312298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.681412 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -165.136 Base-Backbone interact. energy: -1.144 local terms energy: -165.015492 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -590.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438089 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.059 local terms energy: -169.411305 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.146 (S_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: 474 Temperature: 1.100000 Total energy: -584.515626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874831 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.598 local terms energy: -159.187186 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -578.453024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831323 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.579 local terms energy: -157.605176 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -531.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.293113 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.373 local terms energy: -150.312688 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -544.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761316 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -159.798 Base-Backbone interact. energy: -1.835 local terms energy: -139.488682 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -494.444671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181143 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.396 local terms energy: -142.815629 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -498.603884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738031 (E_RNA) where: Base-Base interactions energy: -352.310 where: short stacking energy: -133.037 Base-Backbone interact. energy: -3.107 local terms energy: -146.321564 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -663.533477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.533477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.177634 (E_RNA) where: Base-Base interactions energy: -475.387 where: short stacking energy: -194.572 Base-Backbone interact. energy: 0.729 local terms energy: -192.519531 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. 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: -631.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.063744 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.814 local terms energy: -179.692434 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -600.041465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356625 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -167.014 Base-Backbone interact. energy: -1.895 local terms energy: -184.165565 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.247088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040216 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -164.542 Base-Backbone interact. energy: -1.407 local terms energy: -161.124181 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.789642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063217 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -154.883 Base-Backbone interact. energy: 0.742 local terms energy: -170.153250 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -567.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090503 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -163.826 Base-Backbone interact. energy: -2.062 local terms energy: -141.552970 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.998 (S_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: 475 Temperature: 1.200000 Total energy: -533.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.974527 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.650 local terms energy: -149.299610 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -523.743878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099610 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.432 local terms energy: -153.725328 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -524.007239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932914 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -142.106 Base-Backbone interact. energy: -1.390 local terms energy: -154.687685 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -486.249256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.249256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285258 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -144.203 Base-Backbone interact. energy: 1.418 local terms energy: -138.259252 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -667.530581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.530581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.310558 (E_RNA) where: Base-Base interactions energy: -471.559 where: short stacking energy: -190.324 Base-Backbone interact. energy: -1.692 local terms energy: -198.059299 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -638.028617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.028617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.939974 (E_RNA) where: Base-Base interactions energy: -460.947 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.025 local terms energy: -177.968681 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -617.073936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.073936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.756975 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -163.795 Base-Backbone interact. energy: 4.927 local terms energy: -177.600162 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -590.430086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.697801 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -165.513 Base-Backbone interact. energy: -1.332 local terms energy: -186.267571 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -591.434489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025705 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -153.896 Base-Backbone interact. energy: -1.303 local terms energy: -170.977890 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -574.161510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580352 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.385 local terms energy: -151.564053 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -554.537197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753288 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -154.570 Base-Backbone interact. energy: 2.176 local terms energy: -173.052843 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -526.686067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.686067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786279 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.900 local terms energy: -155.145859 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -505.037274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.037274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921009 (E_RNA) where: Base-Base interactions energy: -376.878 where: short stacking energy: -136.306 Base-Backbone interact. energy: 0.649 local terms energy: -133.692288 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -515.678330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428846 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -146.832 Base-Backbone interact. energy: 0.573 local terms energy: -132.390813 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -659.191925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.191925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.650377 (E_RNA) where: Base-Base interactions energy: -464.191 where: short stacking energy: -189.001 Base-Backbone interact. energy: -1.428 local terms energy: -194.031301 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -630.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.185492 (E_RNA) where: Base-Base interactions energy: -461.606 where: short stacking energy: -185.459 Base-Backbone interact. energy: -1.993 local terms energy: -167.587013 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -640.728950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.728950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117695 (E_RNA) where: Base-Base interactions energy: -463.758 where: short stacking energy: -170.271 Base-Backbone interact. energy: -1.652 local terms energy: -175.707710 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -617.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.746875 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -168.803 Base-Backbone interact. energy: 0.156 local terms energy: -177.103443 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -578.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081013 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -164.653 Base-Backbone interact. energy: -2.252 local terms energy: -162.313841 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -571.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848326 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.776 local terms energy: -156.446656 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -544.939209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634813 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.441 local terms energy: -155.891210 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -532.992673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432790 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -153.942 Base-Backbone interact. energy: 2.015 local terms energy: -158.040297 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -518.584787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.584787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.317510 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.206 local terms energy: -139.880289 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -479.094257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.094257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787273 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.471 local terms energy: -143.369131 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -645.684876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.684876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.996691 (E_RNA) where: Base-Base interactions energy: -465.972 where: short stacking energy: -181.433 Base-Backbone interact. energy: -2.347 local terms energy: -177.677475 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -624.989183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.989183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.807635 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -181.113 Base-Backbone interact. energy: -1.161 local terms energy: -183.113010 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -615.821977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.821977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820199 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -184.175 Base-Backbone interact. energy: 0.248 local terms energy: -170.758883 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -611.091144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438661 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.908 local terms energy: -159.340860 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -581.948087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090079 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -153.639 Base-Backbone interact. energy: -1.318 local terms energy: -174.247130 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 2.142 (S_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: 478 Temperature: 1.150000 Total energy: -580.417879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021623 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -162.668 Base-Backbone interact. energy: -1.167 local terms energy: -166.689212 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -548.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.430914 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.901 local terms energy: -154.963367 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -535.877803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981906 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -155.094 Base-Backbone interact. energy: 5.373 local terms energy: -167.125382 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -517.817340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892992 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -130.942 Base-Backbone interact. energy: -1.189 local terms energy: -156.589241 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -491.820420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.390120 (E_RNA) where: Base-Base interactions energy: -333.909 where: short stacking energy: -120.685 Base-Backbone interact. energy: 2.043 local terms energy: -165.524404 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -653.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.912035 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -184.261 Base-Backbone interact. energy: 1.147 local terms energy: -197.342808 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -620.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.563842 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -176.116 Base-Backbone interact. energy: -1.580 local terms energy: -182.796998 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -608.683570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538923 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -155.017 Base-Backbone interact. energy: -2.066 local terms energy: -177.136974 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -614.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735240 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -161.556 Base-Backbone interact. energy: 1.860 local terms energy: -179.253009 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -581.155391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295594 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.954 local terms energy: -173.578799 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -551.922752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.922752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755047 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -150.461 Base-Backbone interact. energy: -1.809 local terms energy: -156.090196 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 1.832 (S_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: 479 Temperature: 1.200000 Total energy: -539.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737578 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -152.972 Base-Backbone interact. energy: 0.326 local terms energy: -145.780589 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -526.211531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.624318 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.327 local terms energy: -152.008643 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -506.544779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360470 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -146.996 Base-Backbone interact. energy: 1.616 local terms energy: -138.907785 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -493.777732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513753 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -127.082 Base-Backbone interact. energy: -1.059 local terms energy: -151.499201 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -642.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.608110 (E_RNA) where: Base-Base interactions energy: -458.481 where: short stacking energy: -175.856 Base-Backbone interact. energy: -2.207 local terms energy: -181.919383 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -640.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.846296 (E_RNA) where: Base-Base interactions energy: -459.312 where: short stacking energy: -174.356 Base-Backbone interact. energy: -1.177 local terms energy: -182.356980 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -628.298386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.298386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.651707 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -162.576 Base-Backbone interact. energy: 2.422 local terms energy: -184.255342 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -606.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.310526 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -160.753 Base-Backbone interact. energy: 0.717 local terms energy: -171.116348 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637803 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.934 local terms energy: -158.873956 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -564.570109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714143 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.476 local terms energy: -151.593134 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -553.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754590 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -174.358 Base-Backbone interact. energy: 0.102 local terms energy: -149.196364 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -541.432812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.432812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756160 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -147.701 Base-Backbone interact. energy: 1.666 local terms energy: -151.421136 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -512.657053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397168 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -141.830 Base-Backbone interact. energy: -1.121 local terms energy: -160.786955 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. 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: -499.157062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.218755 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -134.879 Base-Backbone interact. energy: 3.106 local terms energy: -142.443014 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -633.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.517769 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -182.153 Base-Backbone interact. energy: 3.510 local terms energy: -193.614902 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -649.034989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.733006 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -192.187 Base-Backbone interact. energy: -0.586 local terms energy: -191.458718 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. 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: -622.585680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.050071 (E_RNA) where: Base-Base interactions energy: -449.862 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.826 local terms energy: -172.362640 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -586.884736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637873 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -159.595 Base-Backbone interact. energy: 0.260 local terms energy: -169.940156 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -564.107705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667593 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -150.925 Base-Backbone interact. energy: 0.941 local terms energy: -170.255916 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.560 (S_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: 481 Temperature: 1.150000 Total energy: -557.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320738 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -160.739 Base-Backbone interact. energy: 0.257 local terms energy: -172.102626 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -541.746946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999779 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -141.814 Base-Backbone interact. energy: -1.052 local terms energy: -163.281390 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -529.133179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750521 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.674 local terms energy: -139.845890 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -516.746864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.746864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421555 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.706 local terms energy: -148.869770 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. 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: -479.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.418437 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.249 local terms energy: -130.725887 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -649.378083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.378083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.063588 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.610 local terms energy: -196.755363 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -625.321951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.321951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.846695 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.164 local terms energy: -177.569256 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -617.401268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.401268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842839 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -164.688 Base-Backbone interact. energy: 1.344 local terms energy: -179.313007 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -605.388200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440356 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -162.096 Base-Backbone interact. energy: -1.223 local terms energy: -175.237652 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.713229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260528 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -155.066 Base-Backbone interact. energy: 0.100 local terms energy: -178.013866 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 1.547 (S_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: 482 Temperature: 1.150000 Total energy: -556.360606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692704 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.254 local terms energy: -164.812809 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -523.742581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.742581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289494 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.180 local terms energy: -154.035927 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -529.756806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.756806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865321 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -141.013 Base-Backbone interact. energy: -1.040 local terms energy: -155.196041 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -489.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.233019 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.829 local terms energy: -126.316027 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -489.042121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.561149 (E_RNA) where: Base-Base interactions energy: -338.861 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.903 local terms energy: -150.796318 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -652.867376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.867376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.029907 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -188.869 Base-Backbone interact. energy: -1.372 local terms energy: -190.088979 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -615.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805470 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -164.471 Base-Backbone interact. energy: 3.115 local terms energy: -177.553855 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.903 (S_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: 483 Temperature: 1.000000 Total energy: -615.078157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.955390 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -171.037 Base-Backbone interact. energy: -1.518 local terms energy: -174.038444 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -590.156045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772446 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -165.348 Base-Backbone interact. energy: -2.314 local terms energy: -185.921450 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.285458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639327 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.286 local terms energy: -159.150272 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -539.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152806 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -157.655 Base-Backbone interact. energy: 0.799 local terms energy: -167.842607 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -538.529321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717853 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.564 local terms energy: -163.490248 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -526.405453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.405453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875660 (E_RNA) where: Base-Base interactions energy: -386.746 where: short stacking energy: -145.542 Base-Backbone interact. energy: -1.220 local terms energy: -139.909883 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. 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: -472.022943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.022943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.373244 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -128.979 Base-Backbone interact. energy: -1.092 local terms energy: -127.142567 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -498.146071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.146071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767483 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.651 local terms energy: -132.613304 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -638.278687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.122888 (E_RNA) where: Base-Base interactions energy: -457.817 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.805 local terms energy: -180.500953 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -640.136510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.136510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.914837 (E_RNA) where: Base-Base interactions energy: -456.482 where: short stacking energy: -182.941 Base-Backbone interact. energy: -1.700 local terms energy: -185.732820 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 3.778 (S_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: 484 Temperature: 1.000000 Total energy: -606.224636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755092 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -157.809 Base-Backbone interact. energy: 3.731 local terms energy: -175.881581 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -579.850949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350652 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -164.730 Base-Backbone interact. energy: 0.539 local terms energy: -163.270097 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -601.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693011 (E_RNA) where: Base-Base interactions energy: -453.807 where: short stacking energy: -175.390 Base-Backbone interact. energy: 0.990 local terms energy: -148.876235 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -546.701006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404460 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -155.209 Base-Backbone interact. energy: -1.323 local terms energy: -160.293323 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -519.458597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.723694 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.483 local terms energy: -147.729971 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. 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: -543.063478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171551 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.929 local terms energy: -150.854827 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -513.171003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.404672 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -140.553 Base-Backbone interact. energy: 7.103 local terms energy: -155.932476 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -495.970178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444982 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -138.188 Base-Backbone interact. energy: 1.835 local terms energy: -140.593957 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -646.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.783350 (E_RNA) where: Base-Base interactions energy: -470.235 where: short stacking energy: -186.270 Base-Backbone interact. energy: -1.651 local terms energy: -174.897622 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -646.431842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.431842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.005269 (E_RNA) where: Base-Base interactions energy: -462.248 where: short stacking energy: -186.308 Base-Backbone interact. energy: -2.005 local terms energy: -183.752373 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -622.006468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.006468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.217895 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -167.997 Base-Backbone interact. energy: 0.212 local terms energy: -188.324506 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -621.893812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.893812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072366 (E_RNA) where: Base-Base interactions energy: -455.215 where: short stacking energy: -173.123 Base-Backbone interact. energy: -1.114 local terms energy: -165.743244 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -570.759255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137177 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.990 local terms energy: -149.538874 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -549.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647783 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -157.420 Base-Backbone interact. energy: -1.238 local terms energy: -155.566712 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. 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: -547.881252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295966 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -162.765 Base-Backbone interact. energy: 1.063 local terms energy: -166.895097 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -541.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215618 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.456 local terms energy: -132.263870 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 4.994 (S_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: -503.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521859 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -145.565 Base-Backbone interact. energy: -1.025 local terms energy: -148.256590 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -492.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403931 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.636 local terms energy: -117.278513 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.778 (S_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: 486 Temperature: 0.900000 Total energy: -643.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.950449 (E_RNA) where: Base-Base interactions energy: -464.607 where: short stacking energy: -179.147 Base-Backbone interact. energy: -2.093 local terms energy: -177.250146 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -639.000216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.000216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.217297 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -183.919 Base-Backbone interact. energy: -2.402 local terms energy: -170.514602 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -601.278477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731640 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.268 local terms energy: -189.092122 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -613.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.409623 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -167.984 Base-Backbone interact. energy: -1.284 local terms energy: -181.162265 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -564.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.195696 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -155.894 Base-Backbone interact. energy: -1.159 local terms energy: -156.000511 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -549.388142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213893 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -147.553 Base-Backbone interact. energy: 3.638 local terms energy: -148.383965 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -543.406019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545772 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -141.540 Base-Backbone interact. energy: -1.360 local terms energy: -147.558984 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -536.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.875955 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.643 local terms energy: -155.593088 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 2.955 (S_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: 486 Temperature: 1.300000 Total energy: -504.257701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699457 (E_RNA) where: Base-Base interactions energy: -351.489 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.043 local terms energy: -158.167109 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -465.061359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.061359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962615 (E_RNA) where: Base-Base interactions energy: -332.660 where: short stacking energy: -111.287 Base-Backbone interact. energy: -1.945 local terms energy: -133.358093 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 2.901 (S_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: 487 Temperature: 0.900000 Total energy: -646.621737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.621737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.933234 (E_RNA) where: Base-Base interactions energy: -452.671 where: short stacking energy: -178.122 Base-Backbone interact. energy: -1.796 local terms energy: -192.466541 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -601.713757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634962 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.609 local terms energy: -173.775129 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -625.719694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.719694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318163 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -170.522 Base-Backbone interact. energy: -2.169 local terms energy: -181.209431 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. 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: -614.386072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063416 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.797 local terms energy: -167.479851 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -580.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121049 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.754 local terms energy: -175.541613 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -583.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864773 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -163.543 Base-Backbone interact. energy: -1.666 local terms energy: -162.449891 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 5.608 (S_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: 487 Temperature: 1.200000 Total energy: -554.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310061 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -163.158 Base-Backbone interact. energy: 0.901 local terms energy: -160.831973 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -525.284126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.270829 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.979 local terms energy: -150.309772 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -494.580727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.636147 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.634 local terms energy: -135.957900 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -494.964640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.964640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.972229 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.228 local terms energy: -145.957733 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -627.613881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.277297 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -175.059 Base-Backbone interact. energy: -1.213 local terms energy: -188.671597 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -624.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214400 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -162.678 Base-Backbone interact. energy: 0.191 local terms energy: -186.900965 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -623.190559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.190559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.095410 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -173.959 Base-Backbone interact. energy: -1.203 local terms energy: -183.787236 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -583.182170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054902 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -160.352 Base-Backbone interact. energy: 0.344 local terms energy: -153.821602 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -592.469303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884374 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -167.312 Base-Backbone interact. energy: 0.512 local terms energy: -177.317427 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -553.515308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364245 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -149.679 Base-Backbone interact. energy: -1.138 local terms energy: -168.654721 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -549.979512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896407 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.660 local terms energy: -169.930030 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. 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: -545.039506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431377 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -149.680 Base-Backbone interact. energy: 0.028 local terms energy: -156.836400 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -477.528379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.528379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892384 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.059 local terms energy: -154.285527 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -510.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.380622 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -154.888 Base-Backbone interact. energy: -1.154 local terms energy: -128.294225 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -632.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.204854 (E_RNA) where: Base-Base interactions energy: -455.352 where: short stacking energy: -186.339 Base-Backbone interact. energy: 0.931 local terms energy: -178.783704 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -632.449791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.449791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.699646 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.898 local terms energy: -189.230808 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -619.745882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.745882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.444251 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -175.546 Base-Backbone interact. energy: -1.206 local terms energy: -172.004759 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -594.367035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200448 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -166.200 Base-Backbone interact. energy: 0.613 local terms energy: -171.429150 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -584.273545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354509 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.786 local terms energy: -176.452896 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -552.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889372 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.343 local terms energy: -156.340490 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.420 (S_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: 489 Temperature: 1.200000 Total energy: -527.883835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859189 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.775 local terms energy: -148.128925 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -518.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785532 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.724 local terms energy: -140.756584 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -530.805960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114259 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -133.942 Base-Backbone interact. energy: -1.329 local terms energy: -152.500591 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -491.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897604 (E_RNA) where: Base-Base interactions energy: -349.986 where: short stacking energy: -130.514 Base-Backbone interact. energy: -2.035 local terms energy: -141.876902 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -650.839894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.839894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.363532 (E_RNA) where: Base-Base interactions energy: -459.337 where: short stacking energy: -181.990 Base-Backbone interact. energy: -1.866 local terms energy: -190.160953 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -627.658513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.658513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.162572 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -177.553 Base-Backbone interact. energy: 0.321 local terms energy: -181.683177 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -602.927398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414656 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -169.919 Base-Backbone interact. energy: -1.488 local terms energy: -167.088226 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -613.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.730674 (E_RNA) where: Base-Base interactions energy: -451.072 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.943 local terms energy: -161.716242 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -569.337088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257131 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.394 local terms energy: -174.361007 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -547.581003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291103 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.518 local terms energy: -152.923431 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -522.661716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572320 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.454 local terms energy: -149.416311 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 1.911 (S_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: 490 Temperature: 1.250000 Total energy: -540.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928836 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -139.170 Base-Backbone interact. energy: -1.552 local terms energy: -165.193901 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.976907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.976907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137617 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -128.621 Base-Backbone interact. energy: 0.268 local terms energy: -142.262868 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -483.096320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097835 (E_RNA) where: Base-Base interactions energy: -339.012 where: short stacking energy: -128.086 Base-Backbone interact. energy: -1.052 local terms energy: -148.034256 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -636.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.138863 (E_RNA) where: Base-Base interactions energy: -457.297 where: short stacking energy: -174.086 Base-Backbone interact. energy: -1.659 local terms energy: -179.183499 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -612.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.527899 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -179.603 Base-Backbone interact. energy: -0.857 local terms energy: -176.950669 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -631.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.101697 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -178.210 Base-Backbone interact. energy: -3.861 local terms energy: -186.781809 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -586.649908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549880 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -174.702 Base-Backbone interact. energy: 1.643 local terms energy: -156.405849 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. 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: -607.029859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554425 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -169.145 Base-Backbone interact. energy: 0.998 local terms energy: -174.667023 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.179309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870425 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -155.648 Base-Backbone interact. energy: -1.841 local terms energy: -162.645297 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -531.935755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706911 (E_RNA) where: Base-Base interactions energy: -362.167 where: short stacking energy: -144.070 Base-Backbone interact. energy: -1.154 local terms energy: -170.385257 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -513.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556508 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -150.789 Base-Backbone interact. energy: -2.274 local terms energy: -142.660582 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 3.956 (S_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: 491 Temperature: 1.300000 Total energy: -510.262547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.262547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.380512 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -142.595 Base-Backbone interact. energy: 1.473 local terms energy: -144.363627 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -485.525117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.525117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.197947 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.615 local terms energy: -126.733890 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -642.276258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.276258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.457407 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -188.467 Base-Backbone interact. energy: -0.940 local terms energy: -181.655802 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -628.875103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.875103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.190293 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.744 local terms energy: -190.358110 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -594.382451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805322 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -161.917 Base-Backbone interact. energy: 0.061 local terms energy: -172.658720 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -604.808773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452980 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -172.932 Base-Backbone interact. energy: -1.035 local terms energy: -168.518801 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -565.201277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245746 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -176.960 Base-Backbone interact. energy: -2.677 local terms energy: -152.293813 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -574.234948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267861 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.390 local terms energy: -170.050072 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 2.033 (S_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: 492 Temperature: 1.200000 Total energy: -521.548285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823779 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.813 local terms energy: -159.431444 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -528.347050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659708 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -144.098 Base-Backbone interact. energy: -1.297 local terms energy: -159.474672 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -502.899298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.870260 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.095 local terms energy: -157.839200 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -504.550310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568968 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.778 local terms energy: -147.136672 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -641.595691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.595691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.565107 (E_RNA) where: Base-Base interactions energy: -462.127 where: short stacking energy: -189.789 Base-Backbone interact. energy: -2.294 local terms energy: -178.144171 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -620.450073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.450073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856422 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -176.045 Base-Backbone interact. energy: -1.001 local terms energy: -171.013614 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -617.241383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.241383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.977472 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -168.841 Base-Backbone interact. energy: -1.250 local terms energy: -177.213995 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -599.807586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637252 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -160.222 Base-Backbone interact. energy: -1.034 local terms energy: -186.216539 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585495 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.276 local terms energy: -162.175270 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -578.616844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671060 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -149.539 Base-Backbone interact. energy: -2.141 local terms energy: -161.928396 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -527.063956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.063956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660597 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.730 local terms energy: -146.895538 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -505.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325928 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.674 local terms energy: -150.277116 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 5.874 (S_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: 493 Temperature: 1.300000 Total energy: -484.146603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077131 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -132.628 Base-Backbone interact. energy: -2.392 local terms energy: -138.655670 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -498.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206413 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.774 local terms energy: -132.007022 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -657.240461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.240461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.999274 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -181.208 Base-Backbone interact. energy: 1.636 local terms energy: -195.080289 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -613.081391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721546 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -178.305 Base-Backbone interact. energy: -0.454 local terms energy: -182.411368 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 4.640 (S_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: 494 Temperature: 1.000000 Total energy: -607.177941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831612 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -170.525 Base-Backbone interact. energy: -1.602 local terms energy: -169.180354 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.635795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551724 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.172 local terms energy: -172.138975 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.073494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714410 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -161.492 Base-Backbone interact. energy: 1.569 local terms energy: -174.201112 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -564.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403639 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -151.853 Base-Backbone interact. energy: 2.016 local terms energy: -163.455994 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -515.092451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914580 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.551 local terms energy: -153.386380 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -524.895935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915437 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -137.719 Base-Backbone interact. energy: -2.266 local terms energy: -154.499206 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 2.020 (S_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: 494 Temperature: 1.300000 Total energy: -516.970962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.970962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157325 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -145.039 Base-Backbone interact. energy: -1.342 local terms energy: -141.641769 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -492.288428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472965 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.623 local terms energy: -154.181129 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -647.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.195948 (E_RNA) where: Base-Base interactions energy: -455.117 where: short stacking energy: -180.586 Base-Backbone interact. energy: -1.000 local terms energy: -195.079068 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -631.804966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.804966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.126310 (E_RNA) where: Base-Base interactions energy: -452.288 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.946 local terms energy: -178.892078 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. 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: -614.666356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.656961 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -171.708 Base-Backbone interact. energy: -1.300 local terms energy: -176.442966 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.821977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.821977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934816 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -164.201 Base-Backbone interact. energy: 2.656 local terms energy: -178.520730 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -587.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818878 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.525 local terms energy: -166.967107 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -570.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044601 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -150.658 Base-Backbone interact. energy: -2.298 local terms energy: -164.583634 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -522.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439536 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.669 local terms energy: -165.961052 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -507.510162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225640 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.952 local terms energy: -156.273153 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -511.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356615 (E_RNA) where: Base-Base interactions energy: -362.297 where: short stacking energy: -147.398 Base-Backbone interact. energy: 1.441 local terms energy: -154.500460 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -472.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553843 (E_RNA) where: Base-Base interactions energy: -335.886 where: short stacking energy: -130.549 Base-Backbone interact. energy: 0.172 local terms energy: -138.839660 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -657.274550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.274550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.543355 (E_RNA) where: Base-Base interactions energy: -467.365 where: short stacking energy: -184.143 Base-Backbone interact. energy: -0.056 local terms energy: -190.122286 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -619.762196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.762196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.387402 (E_RNA) where: Base-Base interactions energy: -457.722 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.897 local terms energy: -161.768793 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -614.631627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.631627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.034582 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -175.196 Base-Backbone interact. energy: 1.344 local terms energy: -180.652861 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -596.896897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682002 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -169.900 Base-Backbone interact. energy: -3.936 local terms energy: -167.985823 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -574.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904988 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.846 local terms energy: -173.303112 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -559.952627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.952627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903329 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -155.526 Base-Backbone interact. energy: 0.499 local terms energy: -169.652864 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -515.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446922 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -141.431 Base-Backbone interact. energy: 2.669 local terms energy: -159.240266 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. 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: -511.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406176 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.065 local terms energy: -154.127606 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. 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: -518.146406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306222 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -146.030 Base-Backbone interact. energy: -1.093 local terms energy: -155.930660 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 4.160 (S_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: 496 Temperature: 1.350000 Total energy: -466.468321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.221142 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -134.094 Base-Backbone interact. energy: -1.787 local terms energy: -140.260038 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -653.218877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.218877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.502543 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -184.586 Base-Backbone interact. energy: -1.365 local terms energy: -190.614097 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -626.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.384344 (E_RNA) where: Base-Base interactions energy: -457.889 where: short stacking energy: -165.837 Base-Backbone interact. energy: -1.756 local terms energy: -167.740006 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -617.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.375264 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.678 local terms energy: -184.614182 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -601.669164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429441 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -166.098 Base-Backbone interact. energy: 0.385 local terms energy: -175.166620 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -566.636950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179691 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -149.887 Base-Backbone interact. energy: -1.257 local terms energy: -165.422361 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -541.047222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438475 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.648 local terms energy: -165.391695 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -524.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154400 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.271 local terms energy: -149.359820 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -514.676097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.159444 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.555 local terms energy: -148.725378 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -493.133413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.133413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439017 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -131.091 Base-Backbone interact. energy: 1.065 local terms energy: -165.790358 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 5.306 (S_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: 497 Temperature: 1.350000 Total energy: -462.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813624 (E_RNA) where: Base-Base interactions energy: -335.363 where: short stacking energy: -127.072 Base-Backbone interact. energy: 4.430 local terms energy: -140.880936 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -654.989046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.800670 (E_RNA) where: Base-Base interactions energy: -460.117 where: short stacking energy: -179.426 Base-Backbone interact. energy: -1.974 local terms energy: -193.709397 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -638.363532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.931395 (E_RNA) where: Base-Base interactions energy: -454.016 where: short stacking energy: -180.597 Base-Backbone interact. energy: 0.460 local terms energy: -185.374667 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -631.601945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.601945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971327 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.934 local terms energy: -184.144921 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -598.780010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623930 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -156.896 Base-Backbone interact. energy: -1.829 local terms energy: -188.243468 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -565.077416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894096 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.973 local terms energy: -161.655109 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -566.654356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754313 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.722 local terms energy: -175.518133 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -539.758609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908825 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.479 local terms energy: -161.806647 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -503.823989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.823989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.864327 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -132.546 Base-Backbone interact. energy: -1.113 local terms energy: -135.190729 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -481.494483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212464 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -133.516 Base-Backbone interact. energy: -1.204 local terms energy: -146.990233 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -500.235405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914830 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.554 local terms energy: -139.184087 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -652.581465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.581465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.372400 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -182.823 Base-Backbone interact. energy: -2.622 local terms energy: -192.145159 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -609.532741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447044 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -153.486 Base-Backbone interact. energy: -1.718 local terms energy: -182.868575 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 1.914 (S_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: 499 Temperature: 1.000000 Total energy: -617.147942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.147942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503816 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -160.061 Base-Backbone interact. energy: 0.943 local terms energy: -183.139033 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -602.434648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436849 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -168.990 Base-Backbone interact. energy: 0.028 local terms energy: -181.373587 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -556.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248435 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -152.101 Base-Backbone interact. energy: 0.222 local terms energy: -155.541676 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -546.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485598 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -145.772 Base-Backbone interact. energy: -1.185 local terms energy: -151.808238 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 6.008 (S_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: 499 Temperature: 1.200000 Total energy: -511.353942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463819 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -144.707 Base-Backbone interact. energy: -1.560 local terms energy: -153.640557 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 2.110 (S_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: 499 Temperature: 1.250000 Total energy: -477.049599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032274 (E_RNA) where: Base-Base interactions energy: -330.905 where: short stacking energy: -136.542 Base-Backbone interact. energy: -1.139 local terms energy: -159.988707 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 14.983 (S_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: 499 Temperature: 1.300000 Total energy: -504.207783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743583 (E_RNA) where: Base-Base interactions energy: -359.361 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.472 local terms energy: -146.910450 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -508.549448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804366 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.650 local terms energy: -164.205820 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -656.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.927473 (E_RNA) where: Base-Base interactions energy: -473.362 where: short stacking energy: -192.585 Base-Backbone interact. energy: -1.364 local terms energy: -182.200927 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -644.302402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.302402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585648 (E_RNA) where: Base-Base interactions energy: -463.183 where: short stacking energy: -170.486 Base-Backbone interact. energy: -2.563 local terms energy: -178.839583 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -616.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271399 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -175.425 Base-Backbone interact. energy: -2.727 local terms energy: -178.814115 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -619.453989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.453989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.102459 (E_RNA) where: Base-Base interactions energy: -445.344 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.449 local terms energy: -174.309943 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -554.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418113 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.729 local terms energy: -155.495990 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -556.952098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475891 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -159.986 Base-Backbone interact. energy: 4.394 local terms energy: -158.717905 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -548.165279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912379 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.809 local terms energy: -157.751784 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -489.697137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.697137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421606 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -132.873 Base-Backbone interact. energy: 2.102 local terms energy: -146.795794 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 8.724 (S_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: 500 Temperature: 1.300000 Total energy: -510.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526729 (E_RNA) where: Base-Base interactions energy: -372.333 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.534 local terms energy: -146.727812 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -519.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301586 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -142.797 Base-Backbone interact. energy: -1.167 local terms energy: -148.403530 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -652.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.875184 (E_RNA) where: Base-Base interactions energy: -462.845 where: short stacking energy: -191.389 Base-Backbone interact. energy: -1.080 local terms energy: -189.950698 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -642.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.657629 (E_RNA) where: Base-Base interactions energy: -476.049 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.498 local terms energy: -167.109831 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -624.115440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.115440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.981384 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -173.115 Base-Backbone interact. energy: -1.613 local terms energy: -168.196074 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -596.499898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937370 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -180.690 Base-Backbone interact. energy: 1.736 local terms energy: -187.711816 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -566.134588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826047 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -161.545 Base-Backbone interact. energy: 1.281 local terms energy: -154.754737 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.691 (S_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: 501 Temperature: 1.150000 Total energy: -556.987035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078564 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -167.030 Base-Backbone interact. energy: -1.790 local terms energy: -155.193421 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -521.992198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.019202 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.687 local terms energy: -135.173066 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -511.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840098 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -133.752 Base-Backbone interact. energy: 2.260 local terms energy: -148.900626 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -504.703085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.703085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969120 (E_RNA) where: Base-Base interactions energy: -360.037 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.531 local terms energy: -151.401224 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -511.299122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.774417 (E_RNA) where: Base-Base interactions energy: -370.007 where: short stacking energy: -152.352 Base-Backbone interact. energy: 2.239 local terms energy: -146.006311 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22714066 moves confirmed later: 23793388 all moves confirmed: 46507454 percent of confirmed moves: 5.813432 current total energy: -614.230021 recalc. total energy: -614.230021 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31087352 moves confirmed later: 33974289 all moves confirmed: 65061641 percent of confirmed moves: 8.132705 current total energy: -584.877156 recalc. total energy: -584.877156 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30054429 moves confirmed later: 33021191 all moves confirmed: 63075620 percent of confirmed moves: 7.884453 current total energy: -516.762467 recalc. total energy: -516.762467 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27315424 moves confirmed later: 29803431 all moves confirmed: 57118855 percent of confirmed moves: 7.139857 current total energy: -547.587258 recalc. total energy: -547.587258 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 28641378 moves confirmed later: 31315876 all moves confirmed: 59957254 percent of confirmed moves: 7.494657 current total energy: -471.200712 recalc. total energy: -471.200712 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25816745 moves confirmed later: 28073621 all moves confirmed: 53890366 percent of confirmed moves: 6.736296 current total energy: -495.253071 recalc. total energy: -495.253071 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 26372986 moves confirmed later: 28492272 all moves confirmed: 54865258 percent of confirmed moves: 6.858157 current total energy: -463.402765 recalc. total energy: -463.402765 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29143235 moves confirmed later: 31796068 all moves confirmed: 60939303 percent of confirmed moves: 7.617413 current total energy: -457.152670 recalc. total energy: -457.152670 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29302353 moves confirmed later: 32046636 all moves confirmed: 61348989 percent of confirmed moves: 7.668624 current total energy: -425.738659 recalc. total energy: -425.738659 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 28207834 moves confirmed later: 30687882 all moves confirmed: 58895716 percent of confirmed moves: 7.361965 current total energy: -374.757343 recalc. total energy: -374.757343 Time of doing 8000000 iterations: 17442.070 seconds